[(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 800103
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: C(O)[C@@H]1CNC[C@H]1c1c(ccc(c1)Cl)Cl
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C11H13Cl2NO/c12-8-1-2-11(13)9(3-8)10-5-14-4-7(10)6-15/h1-3,7,10,14-15H,4-6H2/t7-,10+/m0/s1
• InChIKey: SUTNSWPGGKMMMN-OIBJUYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3S,4R)-4-(2,5-dichlorophenyl)pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 15.409641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3428706
• LogD (pH = 7.4): -0.9118349
• Log P: 1.889636
• Molar Refractivity: 62.7121 cm^3
• Polarizability: 24.628132 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee