(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol

• ChemBase ID: 147573
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: C[C@@H](CN(C)C)[C@](Cc1ccccc1)(c1ccccc1)O
• Canonical SMILES: CN(C[C@@H]([C@@](c1ccccc1)(Cc1ccccc1)O)C)C
• InChI: InChI=1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/t16-,19+/m0/s1
• InChIKey: INTCGJHAECYOBW-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
• IUPAC Traditional name: (2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
• Synonyms: (2R,3S)-(-)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol; (2R,3S)-(-)-4-二甲氨基-1,2-二苯基-3-甲基-2-丁醇

Database IDs

• CAS Number: 72541-03-8
• MDL Number: MFCD02683522
• PubChem SID: 162241761; 24873977
• PubChem CID: 688065

CALCULATED PROPERTIES

• Acid pKa: 13.731036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4646842
• LogD (pH = 7.4): 1.9437605
• Log P: 3.760494
• Molar Refractivity: 89.1022 cm^3
• Polarizability: 34.946842 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2C(C6H5)(OH)CH(CH3)CH2N(CH3)2

DETAILS

Sigma Aldrich - 517844

Packaging
1 g in glass bottle