1-amino-3-phenylpropan-2-ol

• ChemBase ID: 270813
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C(c1ccccc1)C(O)CN
• Canonical SMILES: NCC(Cc1ccccc1)O
• InChI: InChI=1S/C9H13NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
• InChIKey: JIIXMZQZEAAIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-phenylpropan-2-ol
• IUPAC Traditional name: 1-amino-3-phenylpropan-2-ol
• Synonyms: 1-amino-3-phenylpropan-2-ol

Database IDs

• MDL Number: MFCD03840182
• PubChem SID: 164326723
• PubChem CID: 3758046

CALCULATED PROPERTIES

• Acid pKa: 14.796512
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.224105
• LogD (pH = 7.4): -1.2365766
• Log P: 0.7573405
• Molar Refractivity: 45.2489 cm^3
• Polarizability: 17.931671 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.582

Product Information

• Purity: 95%