Record Information |
---|
Version |
1.0 |
---|
Update Date |
1/22/2018 11:54:54 AM |
---|
Metabolite ID | PAMDB120514 |
---|
Identification |
---|
Name: |
propane-1,3-diamine |
---|
Description: | An alkane-α,ω-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. |
---|
Structure |
|
---|
Synonyms: | - propane-1,3-diamine
- propane-1,3-diaminium
- trimethylenediaminium cation
|
---|
Chemical Formula: |
C3H12N2 |
---|
Average Molecular Weight: |
76.141 |
---|
Monoisotopic Molecular
Weight: |
76.10005 |
---|
InChI Key: |
XFNJVJPLKCPIBV-UHFFFAOYSA-P |
---|
InChI: | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 |
---|
CAS
number: |
109-76-2 |
---|
IUPAC Name: | propane-1,3-bis(aminium) |
---|
Traditional IUPAC Name: |
?,?-propanediamine |
---|
SMILES: | C(CC[N+])[N+] |
---|
Chemical Taxonomy |
---|
Taxonomy Description | Not Available |
---|
Kingdom |
Not Available |
---|
Super Class | Not Available |
---|
Class |
Not Available |
---|
Sub Class | Not Available |
---|
Direct Parent |
Not Available |
---|
Alternative Parents |
Not Available |
---|
Substituents |
Not Available |
---|
Molecular Framework |
Not Available |
---|
External Descriptors |
Not Available |
---|
Physical Properties |
---|
State: |
Liquid |
---|
Charge: | 2 |
---|
Melting point: |
-12 °C |
---|
Experimental Properties: |
Property | Value | Reference |
---|
Melting Point | -12 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | -1.43 | HANSCH,C ET AL. (1995) |
|
---|
Predicted Properties |
|
---|
Biological Properties |
---|
Cellular Locations: |
Not Available |
---|
Reactions: | |
---|
Pathways: |
|
---|
Spectra |
---|
Spectra: |
Spectrum Type | Description | Splash Key | |
---|
GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS) | splash10-00dr-1900000000-5d8fbabd14e52e72c81e | View in MoNA |
---|
GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS) | splash10-00di-1910000000-a06f00628b2c5d1b00d9 | View in MoNA |
---|
GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-00di-1900000000-380b075ca78246d55dc0 | View in MoNA |
---|
GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS) | splash10-00di-6910000000-aff47ff9c6e0a888ca86 | View in MoNA |
---|
GC-MS | GC-MS Spectrum - GC-MS (4 TMS) | splash10-00di-2910000000-48a829abd35cdd63a4f8 | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-9000000000-8df8541d3f928c3f42de | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-053u-9000000000-7bb459bade8978e3cba4 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-001i-9000000000-f6bc23624268bb35a760 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive | splash10-053r-9000000000-0a9fffbfecda98d5cee8 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-053r-9000000000-8fdaa5d68825655f464c | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive | splash10-004i-9000000000-aeecaf348c083323da27 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-004i-9000000000-1d904fa654446f8e7cc9 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0a4i-9000000000-ea81063cc5dad3d70e4a | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0a4i-9000000000-ae248307978d5a58cad9 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0a4l-9100000000-dad850c9eb355f048f2d | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0006-9100000000-85942617edb7fb706c9f | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9000000000-828d00784702e3b9ed72 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9000000000-f15f05d0b854daa82e4e | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a218e83369069917d64f | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9000000000-828d00784702e3b9ed72 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9000000000-f15f05d0b854daa82e4e | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a218e83369069917d64f | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-ade35fabc5f3292f6937 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9219bb3ff1da1a33cf92 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9000000000-67ebedbf9c51f6304af6 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-ade35fabc5f3292f6937 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-9219bb3ff1da1a33cf92 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9000000000-67ebedbf9c51f6304af6 | View in MoNA |
---|
MS | Mass Spectrum (Electron Ionization) | splash10-0a59-9000000000-8fe9c1c9a2f7a72fd871 | View in MoNA |
---|
1D NMR | 1H NMR Spectrum | Not Available |
---|
1D NMR | 1H NMR Spectrum | Not Available |
---|
1D NMR | 13C NMR Spectrum | Not Available |
---|
1D NMR | 1H NMR Spectrum | Not Available |
---|
2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
---|
2D NMR | [1H,1H] 2D NMR Spectrum | Not Available |
---|
|
---|
References |
---|
References: |
- van den Berg GA, Muskiet FA, Kingma AW, van der Slik W, Halie MR: Simultaneous gas-chromatographic determination of free and acetyl-conjugated polyamines in urine. Clin Chem. 1986 Oct;32(10):1930-7. [3757213 ]
- Kim KR, Paik MJ, Kim JH, Dong SW, Jeong DH: Rapid gas chromatographic profiling and screening of biologically active amines. J Pharm Biomed Anal. 1997 Jun;15(9-10):1309-18. [9226558 ]
- Bremer HJ, Kohne E: The excretion of diamines in human urine. II. Cadaverine, putrescine, 1,3-diaminopropane, 2,2'-dithiobis(ethylamine) and spermidine in urine of patients with cystinuria and cystinlysinuria. Clin Chim Acta. 1971 May;32(3):407-18. [5096953 ]
- Fleisher JH, Russell DH: Estimation of urinary diamines and polyamines by thin-layer chromatography. J Chromatogr. 1975 Jul 16;110(2):335-40. [1150841 ]
- Blackburn P, Peterson CM: Thiol-disulfide interchange between cystine and N-2-mercaptoethyl-1, 3-diaminopropane as a potential treatment for cystinuria. Anal Biochem. 1984 Jan;136(1):31-8. [6324613 ]
- Aigner-Held R, Campbell RA, Daves GD Jr: Polyamine-pyridoxal Schiff bases in urine. Proc Natl Acad Sci U S A. 1979 Dec;76(12):6652-5. [293750 ]
- Somayaji VV, Guay V, Peng Z, Sykes TR, Noujaim AA: Synthesis and evaluation of a new bifunctional chelating agent for the preparation of radioimmunoconjugates. Q J Nucl Med. 1995 Dec;39(4):300-10. [8624793 ]
- van den Berg GA, Schaaf JM, Nagel GT, Teelken AW, Muskiet FA: Determination of polyamines and metabolites in cerebrospinal fluid by isotope dilution mass fragmentography, and a clinical application. Clin Chim Acta. 1987 Jun 15;165(2-3):147-54. [3308180 ]
- Muskiet FA, van den Berg GA, Kingma AW, Fremouw-Ottevangers DC, Halie MR: Total polyamines and their non-alpha-amino acid metabolites simultaneously determined in urine by capillary gas chromatography, with nitrogen-phosphorus detector; and some clinical applications. Clin Chem. 1984 May;30(5):687-95. [6713628 ]
- Lee SH, Suh JW, Chung BC, Kim SO: Polyamine profiles in the urine of patients with leukemia. Cancer Lett. 1998 Jan 9;122(1-2):1-8. [9464484 ]
|
---|
Synthesis Reference: |
Takayanagi, Yasuyuki; Oohinata, Takahiro. Preparation of 1,3-diaminopropane from acrylonitrile and ammonia. Jpn. Kokai Tokkyo Koho (1994), 5 pp. |
---|
Material Safety Data Sheet (MSDS) |
Download (PDF) |
---|
Links |
---|
External Links: |
|
---|