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

• ChemBase ID: 37656
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)12(16)15-7-5-10(6-8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
• InChIKey: FGLQAKJRFPNIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Chlorobenzoyl)-4-piperidinecarboxylic acid; 1-(4-chlorobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 379724-54-6
• MDL Number: MFCD03014156
• PubChem SID: 161000963
• PubChem CID: 738125

CALCULATED PROPERTIES

• Acid pKa: 3.9348054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37618458
• LogD (pH = 7.4): -1.2468922
• Log P: 1.9483936
• Molar Refractivity: 68.1165 cm^3
• Polarizability: 25.936512 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%