3-(aminooxy)propane-1,2-diol

• ChemBase ID: 108959
• Molecular Formular: C3H9NO3
• Molecular Mass: 107.10846
• Monoisotopic Mass: 107.05824315
• SMILES: NOCC(O)CO
• Canonical SMILES: NOCC(CO)O
• InChI: InChI=1S/C3H9NO3/c4-7-2-3(6)1-5/h3,5-6H,1-2,4H2
• InChIKey: LHTDOTAGCRFCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminooxy)propane-1,2-diol
• IUPAC Traditional name: 3-(aminooxy)propane-1,2-diol
• Synonyms: 1-AMINOGLYCEROL

Database IDs

• CAS Number: 616-30-8
• PubChem SID: 162095676
• PubChem CID: 13273090

CALCULATED PROPERTIES

• Acid pKa: 13.579789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6910101
• LogD (pH = 7.4): -1.6830751
• Log P: -1.6829727
• Molar Refractivity: 24.5858 cm^3
• Polarizability: 9.820448 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true