[(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 800025
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(O)[C@H]1CNC[C@@H]1c1ccc(cc1)Br
• Canonical SMILES: OC[C@H]1CNC[C@@H]1c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BrNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m1/s1
• InChIKey: ZSRDUHBUWUQNBM-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3R,4S)-4-(4-bromophenyl)pyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 1260610-06-7

CALCULATED PROPERTIES

• Acid pKa: 15.409718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7854156
• LogD (pH = 7.4): -1.4570426
• Log P: 1.4502994
• Molar Refractivity: 60.7253 cm^3
• Polarizability: 23.621473 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee