4-chloro-3-(piperidin-1-yl)benzoic acid

• ChemBase ID: 31072
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c1(N2CCCCC2)cc(C(=O)O)ccc1Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1CCCCC1)Cl
• InChI: InChI=1S/C12H14ClNO2/c13-10-5-4-9(12(15)16)8-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: AWYXXFCRDASAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(piperidin-1-yl)benzoic acid
• Synonyms: 4-Chloro-3-piperidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD06740052
• PubChem SID: 160994379
• PubChem CID: 7148438

CALCULATED PROPERTIES

• Acid pKa: 4.762561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3826976
• LogD (pH = 7.4): 0.60649776
• Log P: 3.1932833
• Molar Refractivity: 64.6896 cm^3
• Polarizability: 24.174915 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