(2S)-2-aminobutane-1,4-diol

• ChemBase ID: 280813
• Molecular Formular: C4H11NO2
• Molecular Mass: 105.13564
• Monoisotopic Mass: 105.0789786
• SMILES: N[C@@H](CCO)CO
• Canonical SMILES: OCC[C@@H](CO)N
• InChI: InChI=1S/C4H11NO2/c5-4(3-7)1-2-6/h4,6-7H,1-3,5H2/t4-/m0/s1
• InChIKey: PYBVXNWDSBYQSA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutane-1,4-diol
• IUPAC Traditional name: (2S)-2-aminobutane-1,4-diol
• Synonyms: (2S)-2-aminobutane-1,4-diol

Database IDs

• MDL Number: MFCD09863824
• PubChem SID: 180666344
• PubChem CID: 14325612

CALCULATED PROPERTIES

• Acid pKa: 15.0593815
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8711467
• LogD (pH = 7.4): -3.9110577
• Log P: -1.885936
• Molar Refractivity: 27.039 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.808

Product Information

• Purity: 95%