2-[(3R,4R)-4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol

• ChemBase ID: 173812
• Molecular Formular: C17H17BrClNO
• Molecular Mass: 366.67998
• Monoisotopic Mass: 365.01820385
• SMILES: c1cccc(c1O)[C@H]1[C@@H](CN(C1)C)c1c(ccc(c1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)[C@@H]1CN(C[C@H]1c1ccccc1O)C)Br
• InChI: InChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(19)6-7-16(13)18/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m0/s1
• InChIKey: GSHVIOLHJDDSSY-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
• IUPAC Traditional name: 2-[(3R,4R)-4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
• Synonyms: rel-2-[(3R,4R)-4-(2-Bromo-5-chlorophenyl)-1-methyl-3-pyrrolidinyl]phenol; trans-N-Methyl-3-(2-hydroxyphenyl)-4-(2-bromo-5-chlorophenyl)pyrrolidine

Database IDs

• CAS Number: 1000890-02-7
• PubChem SID: 164229722
• PubChem CID: 71750390

CALCULATED PROPERTIES

• Acid pKa: 10.362494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4788866
• LogD (pH = 7.4): 4.1843
• Log P: 4.6627526
• Molar Refractivity: 91.0708 cm^3
• Polarizability: 34.96378 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M312855

Intermediate in the preparation of Asenapine.