(R)-1-aminopropan-2-ol (PAMDB110210)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110210
Identification
Name: (R)-1-aminopropan-2-ol
Description:An ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (R)-1-aminopropanol
  • D-1-amino-2-propanol
  • D-1-aminopropan-2-ol
Chemical Formula: C3H10NO
Average Molecular Weight: 76.118
Monoisotopic Molecular Weight: 76.0762389483
InChI Key: HXKKHQJGJAFBHI-GSVOUGTGSA-O
InChI: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1
CAS number: 78-96-6
IUPAC Name:(2R)-2-hydroxypropan-1-aminium
Traditional IUPAC Name: 1-amino-2-propanol
SMILES:CC(O)C[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct Parent 1,2-aminoalcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:+1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility746.0 mg/mLALOGPS
logP-1ALOGPS
logP-0.9ChemAxon
logS1ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.63 m3·mol-1ChemAxon
Polarizability8.45 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-dea2038b0b9ebe7777ddView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-51dd69813835b5c90c73View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7f10c99e5f4a4431b1d1View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-eeb2dfa908190bcd7e33View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-c73cd4014da83871d926View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-8222e8ebfd2a0175f92bView in MoNA
    References
    References:
    • Peru KM, Headley JV, Doucette WJ: Determination of alkanolamines in cattails (Typha latifolia) utilizing electrospray ionization with selected reaction monitoring and ion-exchange chromatography. Rapid Commun Mass Spectrom. 2004;18(14):1629-34. [15282789 ]
    • Hervin RL, Lucas JB: Occupational health case report. No. 8. Monoisopropanolamine. J Occup Med. 1974 May;16(5):355-7. [4274990 ]
    • Saghir SA, Frantz SW, Spence MW, Nolan RJ, Lowe ER, Rick DL, Bartels MJ: Pharmacokinetics and bioavailability of diisopropanolamine (DIPA) in rats following intravenous or dermal application. Food Chem Toxicol. 2007 Oct;45(10):2047-56. Epub 2007 May 18. [17583405 ]
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CAS78-96-6
    ChEBI42677
    ChemSpider3821890
    HMDBHMDB12136
    KEGGC05771
    PubChem4631415