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

• ChemBase ID: 43081
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c1(c(cc(N2CCCCC2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C12H14ClNO2/c13-11-8-9(4-5-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: PUEGNVWKMCMZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(piperidin-1-yl)benzoic acid
• Synonyms: 2-Chloro-4-piperidinobenzenecarboxylic acid

Database IDs

• CAS Number: 313674-11-2
• MDL Number: MFCD09152730
• PubChem SID: 162047844
• PubChem CID: 10537980

CALCULATED PROPERTIES

• Acid pKa: 3.762787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.421147
• LogD (pH = 7.4): -0.10060508
• Log P: 3.0659766
• Molar Refractivity: 64.6896 cm^3
• Polarizability: 24.185682 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%