1-(benzylamino)propan-2-ol

• ChemBase ID: 278653
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N(Cc1ccccc1)CC(O)C
• Canonical SMILES: CC(CNCc1ccccc1)O
• InChI: InChI=1S/C10H15NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
• InChIKey: IVPPRWDCTCLFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylamino)propan-2-ol
• IUPAC Traditional name: 1-(benzylamino)propan-2-ol
• Synonyms: 1-(benzylamino)propan-2-ol; 1-Benzylamino-2-propanol; 1-(苄氨基)-2-丙醇

Database IDs

• CAS Number: 27159-32-6
• EC Number: 248-274-2
• MDL Number: MFCD00014404
• PubChem SID: 164334563
• PubChem CID: 97731

CALCULATED PROPERTIES

• Acid pKa: 15.296039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8855045
• LogD (pH = 7.4): -0.6621026
• Log P: 1.2580676
• Molar Refractivity: 50.0171 cm^3
• Polarizability: 19.855265 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.227

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%