3-amino-1-phenylpropane-1,2-diol

• ChemBase ID: 278641
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(C(O)CN)(c1ccccc1)O
• Canonical SMILES: NCC(C(c1ccccc1)O)O
• InChI: InChI=1S/C9H13NO2/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2
• InChIKey: MVGQHFMIYKIING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylpropane-1,2-diol
• IUPAC Traditional name: 3-amino-1-phenylpropane-1,2-diol
• Synonyms: 3-amino-1-phenylpropane-1,2-diol

Database IDs

• MDL Number: MFCD19982605
• PubChem SID: 164334551
• PubChem CID: 54594941

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.8045889
• Log P: -0.16165563
• Molar Refractivity: 46.4564 cm^3
• Polarizability: 18.610188 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.27537
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0797906

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.026

Product Information

• Purity: 95%