(1S,2R)-1,2-diphenyl-2-(phenylamino)ethan-1-ol

• ChemBase ID: 138699
• Molecular Formular: C20H19NO
• Molecular Mass: 289.37096
• Monoisotopic Mass: 289.14666423
• SMILES: c1ccc(cc1)[C@H]([C@H](c1ccccc1)O)Nc1ccccc1
• Canonical SMILES: O[C@H]([C@@H](c1ccccc1)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-18-14-8-3-9-15-18/h1-15,19-22H/t19-,20+/m1/s1
• InChIKey: YSXHSIGXGNGIRZ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1,2-diphenyl-2-(phenylamino)ethan-1-ol
• IUPAC Traditional name: (1S,2R)-1,2-diphenyl-2-(phenylamino)ethanol
• Synonyms: erythro-2-Anilino-1,2-diphenylethanol; 赤型-2-苯氨基-1,2-二苯乙醇

Database IDs

• CAS Number: 210571-76-9
• MDL Number: MFCD01863493
• PubChem SID: 24868150; 162232950
• PubChem CID: 1236281

CALCULATED PROPERTIES

• Acid pKa: 13.764624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3238306
• LogD (pH = 7.4): 4.3243947
• Log P: 4.3244023
• Molar Refractivity: 91.1097 cm^3
• Polarizability: 35.026836 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C(lit.)

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%
• Linear Formula: C6H5NHCH(C6H5)CH(C6H5)OH