3-[(4-chlorophenyl)methyl]pyrrolidine; oxalic acid

• ChemBase ID: 76384
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: O=C(O)C(=O)O.N1CC(Cc2ccc(cc2)Cl)CC1
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccc(cc1)CC1CNCC1
• InChI: InChI=1S/C11H14ClN.C2H2O4/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10;3-1(4)2(5)6/h1-4,10,13H,5-8H2;(H,3,4)(H,5,6)
• InChIKey: YOICAQLWBUQOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]pyrrolidine; oxalic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]pyrrolidine; oxalic acid
• Synonyms: 3-(4-Chlorobenzyl)pyrrolidine ethane-1,2-dioate; 3-(4-Chlorobenzyl)pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117740
• PubChem SID: 162041289
• PubChem CID: 17749753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48002568
• LogD (pH = 7.4): -0.36475864
• Log P: 2.7603092
• Molar Refractivity: 56.2068 cm^3
• Polarizability: 22.116497 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant