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

• ChemBase ID: 37508
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: C1[C@H]([C@@H](CN1)CO)c1ccc(cc1)Cl.Cl
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14;/h1-4,9,11,13-14H,5-7H2;1H/t9-,11-;/m0./s1
• InChIKey: MAQCKMCMVDAXMR-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028177
• PubChem SID: 161000815
• PubChem CID: 46736993

CALCULATED PROPERTIES

• Acid pKa: 15.409718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9499848
• LogD (pH = 7.4): -1.61661
• Log P: 1.2855914
• Molar Refractivity: 57.9073 cm^3
• Polarizability: 22.732475 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false