1-(3,4-dichlorobenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 256488
• Molecular Formular: C13H13Cl2NO3
• Molecular Mass: 302.15322
• Monoisotopic Mass: 301.02724864
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H13Cl2NO3/c14-10-4-3-8(6-11(10)15)12(17)16-5-1-2-9(7-16)13(18)19/h3-4,6,9H,1-2,5,7H2,(H,18,19)
• InChIKey: YRAOIOKKUQKJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorobenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorobenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3,4-dichlorobenzoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09050556
• PubChem SID: 164312398
• PubChem CID: 16778083

CALCULATED PROPERTIES

• Acid pKa: 3.7085755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91776425
• LogD (pH = 7.4): -0.5936772
• Log P: 2.7083457
• Molar Refractivity: 72.7673 cm^3
• Polarizability: 27.908024 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%