1-amino-2-phenylpropan-2-ol

• ChemBase ID: 118448
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C(c1ccccc1)(O)(CN)C
• Canonical SMILES: NCC(c1ccccc1)(O)C
• InChI: InChI=1S/C9H13NO/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,11H,7,10H2,1H3
• InChIKey: BDNDQOCRJGGSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-phenylpropan-2-ol
• IUPAC Traditional name: 1-amino-2-phenylpropan-2-ol
• Synonyms: 1-amino-2-phenylpropan-2-ol; 1-AMINO-2-PHENYL-PROPAN-2-OL

Database IDs

• CAS Number: 1017418-99-3
• MDL Number: MFCD04114539
• PubChem SID: 162098064
• PubChem CID: 12362998

CALCULATED PROPERTIES

• Acid pKa: 13.96591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1961236
• LogD (pH = 7.4): -1.016734
• Log P: 0.74925596
• Molar Refractivity: 45.1321 cm^3
• Polarizability: 18.006313 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.996
• Hydrophobicity(logP): 0.674

Product Information

• Purity: 95%; 95+%; 98%