(1S)-2-(benzylamino)-1-phenylethan-1-ol

• ChemBase ID: 145621
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1ccc(cc1)CNC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CNCc1ccccc1
• InChI: InChI=1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2/t15-/m1/s1
• InChIKey: XAOCLQUZOIZSHV-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(benzylamino)-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2-(benzylamino)-1-phenylethanol
• Synonyms: (S)-(+)-2-Benzylamino-1-phenylethanol; S-(-)-2-Benzylamino-1-phenylethanol; (S)-(+)-2-苄氨基-1-苯乙醇

Database IDs

• CAS Number: 51096-49-2
• MDL Number: MFCD03427123
• PubChem SID: 162239826; 24879244
• PubChem CID: 6922304

CALCULATED PROPERTIES

• Acid pKa: 14.120109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49626857
• LogD (pH = 7.4): 0.797482
• Log P: 2.625733
• Molar Refractivity: 69.8811 cm^3
• Polarizability: 27.639008 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C(lit.)
• Optical Rotation: [α]20/D +57°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5CH2NHCH2CH(OH)C6H5

DETAILS

Sigma Aldrich - 551996

Packaging
1 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.