2-[(2-chlorophenyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 262485
• Molecular Formular: C11H15Cl2N
• Molecular Mass: 232.1495
• Monoisotopic Mass: 231.05815485
• SMILES: c1(CC2NCCC2)c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1CC1CCCN1.Cl
• InChI: InChI=1S/C11H14ClN.ClH/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10;/h1-2,4,6,10,13H,3,5,7-8H2;1H
• InChIKey: UADXSHDSWMWRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]pyrrolidine hydrochloride
• Synonyms: 2-[(2-chlorophenyl)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD06653374
• PubChem SID: 164318395
• PubChem CID: 16495515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34951237
• LogD (pH = 7.4): -0.18044569
• Log P: 2.8898652
• Molar Refractivity: 56.077 cm^3
• Polarizability: 22.119509 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%