2-chloro-5-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 31857
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c1(cc(N2CCCC2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)N1CCCC1
• InChI: InChI=1S/C11H12ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: ARQHDZOZYQHAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 2-chloro-5-(pyrrolidin-1-yl)benzoic acid; 2-Chloro-5-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD09755944
• PubChem SID: 160995164
• PubChem CID: 16495577

CALCULATED PROPERTIES

• Acid pKa: 2.3493266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9091434
• LogD (pH = 7.4): -0.5290674
• Log P: 1.4823973
• Molar Refractivity: 60.0886 cm^3
• Polarizability: 22.343822 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false