3-[(3-chlorophenyl)methyl]pyrrolidin-3-ol hydrochloride

• ChemBase ID: 245540
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: C1(Cc2cc(Cl)ccc2)(CCNC1)O.Cl
• Canonical SMILES: Clc1cccc(c1)CC1(O)CNCC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-10-3-1-2-9(6-10)7-11(14)4-5-13-8-11;/h1-3,6,13-14H,4-5,7-8H2;1H
• InChIKey: KQMZIIUTPQWUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]pyrrolidin-3-ol hydrochloride
• Synonyms: 3-[(3-chlorophenyl)methyl]pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD23144085
• PubChem SID: 164301450
• PubChem CID: 71757733

CALCULATED PROPERTIES

• Acid pKa: 14.2520075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.626712
• LogD (pH = 7.4): -1.2064391
• Log P: 1.6061691
• Molar Refractivity: 57.6143 cm^3
• Polarizability: 22.734907 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%