1-(5-chlorothiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 262054
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)sc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(s1)Cl)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C11H12ClNO3S/c12-9-2-1-8(17-9)10(14)13-5-3-7(4-6-13)11(15)16/h1-2,7H,3-6H2,(H,15,16)
• InChIKey: NIWGJCCPZJTOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-chlorothiophen-2-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11646700
• PubChem SID: 164317964
• PubChem CID: 43238959

CALCULATED PROPERTIES

• Acid pKa: 4.0519385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5675851
• LogD (pH = 7.4): -1.1012555
• Log P: 2.0272708
• Molar Refractivity: 64.1663 cm^3
• Polarizability: 24.774435 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%