4-aminobutane-1,2-diol

• ChemBase ID: 310095
• Molecular Formular: C4H11NO2
• Molecular Mass: 105.13564
• Monoisotopic Mass: 105.0789786
• SMILES: NCCC(O)CO
• Canonical SMILES: NCCC(CO)O
• InChI: InChI=1S/C4H11NO2/c5-2-1-4(7)3-6/h4,6-7H,1-3,5H2
• InChIKey: ARZSRJNMSIMAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobutane-1,2-diol
• IUPAC Traditional name: 4-aminobutane-1,2-diol
• Synonyms: 4-amino-1,2-butanediol

Database IDs

• MDL Number: MFCD08449515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8770995
• LogD (pH = 7.4): -3.964946
• Log P: -1.885936
• Molar Refractivity: 27.039 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 66.48 Å^2