1-amino-3-phenoxypropan-2-ol

• ChemBase ID: 11198
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: O(CC(O)CN)c1ccccc1
• Canonical SMILES: NCC(COc1ccccc1)O
• InChI: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2
• InChIKey: JZEHWMUIAKALDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-phenoxypropan-2-ol
• IUPAC Traditional name: 1-amino-3-phenoxypropan-2-ol
• Synonyms: 1-Amino-3-phenoxypropan-2-ol; 1-Amino-3-phenoxy-propan-2-ol

Database IDs

• CAS Number: 14763-60-1; 4287-19-8
• MDL Number: MFCD00218465
• PubChem SID: 160974505
• PubChem CID: 2725073

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.579205
• LogD (pH = 7.4): -1.5046145
• Log P: 0.3882558
• Molar Refractivity: 46.4335 cm^3
• Polarizability: 18.673162 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Partition Coefficient: 0.373
• Hydrophobicity(logP): 0.437

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%