3-amino-1-phenylpropan-1-ol

• ChemBase ID: 176587
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1ccccc1C(CCN)O
• Canonical SMILES: NCCC(c1ccccc1)O
• InChI: InChI=1S/C9H13NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
• InChIKey: PHIYHIOQVWTXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-amino-1-phenylpropan-1-ol
• Synonyms: 1-Phenyl-1-hydroxy-3-aminopropane; 3-Amino-1-phenyl-1-propanol; 3-Amino-1-phenylpropanol; 3-Hydroxy-3-phenylpropylamine; 3-Phenyl-3-hydroxypropylamine; 3-amino-1-phenylpropan-1-ol; 3-Amino-1-phenyl-propan-1-ol

Database IDs

• CAS Number: 5053-63-4
• MDL Number: MFCD00039784
• PubChem SID: 164232497
• PubChem CID: 121548

CALCULATED PROPERTIES

• Acid pKa: 14.444372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4738364
• LogD (pH = 7.4): -1.6734972
• Log P: 0.5286391
• Molar Refractivity: 45.3593 cm^3
• Polarizability: 18.006935 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Low Melting Solid
• Hydrophobicity(logP): 0.631

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%; 96%