3-(2-chlorophenyl)pyrrolidine; oxalic acid

• ChemBase ID: 76399
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: O=C(O)C(=O)O.N1CC(c2c(cccc2)Cl)CC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccccc1C1CNCC1
• InChI: InChI=1S/C10H12ClN.C2H2O4/c11-10-4-2-1-3-9(10)8-5-6-12-7-8;3-1(4)2(5)6/h1-4,8,12H,5-7H2;(H,3,4)(H,5,6)
• InChIKey: ODQWAFNHDUKYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)pyrrolidine; oxalic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)pyrrolidine; oxalic acid
• Synonyms: 3-(2-Chlorophenyl)pyrrolidine ethanedioate; 3-(2-Chlorophenyl)pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117737
• PubChem SID: 162041304
• PubChem CID: 17749752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92279536
• LogD (pH = 7.4): -0.71147275
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.275461 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant