2-amino-3-phenylpropan-1-ol

• ChemBase ID: 68602
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C(C(Cc1ccccc1)N)O
• Canonical SMILES: OCC(Cc1ccccc1)N
• InChI: InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
• InChIKey: STVVMTBJNDTZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16088-07-6
• MDL Number: MFCD00066689
• PubChem SID: 162034332
• PubChem CID: 76652

CALCULATED PROPERTIES

• Acid pKa: 15.116403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.221748
• LogD (pH = 7.4): -1.2180183
• Log P: 0.7573405
• Molar Refractivity: 45.2489 cm^3
• Polarizability: 17.932344 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.582

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%