1-(2-chlorobenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 13309
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: c1ccc(c(c1)C(=O)N1CCC(CC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H14ClNO3/c14-11-4-2-1-3-10(11)12(16)15-7-5-9(6-8-15)13(17)18/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: WCERMHZIGNICHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-chlorobenzoyl)piperidine-4-carboxylic acid; 1-(2-Chloro-benzoyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 352673-16-6
• MDL Number: MFCD02070180
• PubChem SID: 160976616
• PubChem CID: 778084

CALCULATED PROPERTIES

• Acid pKa: 3.886506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32967207
• LogD (pH = 7.4): -1.272126
• Log P: 1.9483936
• Molar Refractivity: 68.1165 cm^3
• Polarizability: 25.94984 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false