(1S,2R)-1,2-diphenyl-2-[(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 138662
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: CC(C)N[C@H](c1ccccc1)[C@H](c1ccccc1)O
• Canonical SMILES: CC(N[C@@H]([C@H](c1ccccc1)O)c1ccccc1)C
• InChI: InChI=1S/C17H21NO/c1-13(2)18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3/t16-,17+/m1/s1
• InChIKey: ILABSMRKFLZNPK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1,2-diphenyl-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: (1S,2R)-2-(isopropylamino)-1,2-diphenylethanol
• Synonyms: erythro-2-(Isopropylamino)-1,2-diphenylethanol; 赤型-2-(异丙基氨基)-1,2-二苯基乙醇

Database IDs

• CAS Number: 101581-90-2
• MDL Number: MFCD00274232
• PubChem SID: 24868153; 162232913
• PubChem CID: 688271

CALCULATED PROPERTIES

• Acid pKa: 13.775959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3038266
• LogD (pH = 7.4): 1.4825398
• Log P: 3.4588828
• Molar Refractivity: 78.7187 cm^3
• Polarizability: 31.33177 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C(lit.)
• Optical Rotation: [α]23/D +5.3°, 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: 98%
• Linear Formula: (CH3)2CHNHCH(C6H5)CH(C6H5)OH