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

• ChemBase ID: 800008
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(O)[C@@H]1CNC[C@H]1c1cc(ccc1)Br
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1cccc(c1)Br
• InChI: InChI=1S/C11H14BrNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m0/s1
• InChIKey: PMPBBAFZZJQJPI-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260595-24-1

CALCULATED PROPERTIES

• Acid pKa: 15.409717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.78503
• LogD (pH = 7.4): -1.4429097
• Log P: 1.4502994
• Molar Refractivity: 60.7253 cm^3
• Polarizability: 23.621603 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee