5-chloro-6-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 44006
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C14H17ClN2O4/c1-2-21-14(20)9-3-5-17(6-4-9)12-11(15)7-10(8-16-12)13(18)19/h7-9H,2-6H2,1H3,(H,18,19)
• InChIKey: JEMRGZNDPCCZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-[4-(ethoxycarbonyl)piperidino]-nicotinic acid; 5-chloro-6-[4-(ethoxycarbonyl)piperidino]nicotinic acid

Database IDs

• MDL Number: MFCD11840997
• PubChem SID: 162048769
• PubChem CID: 36995464

CALCULATED PROPERTIES

• Acid pKa: 1.8873438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58514124
• LogD (pH = 7.4): -0.94430673
• Log P: 1.4018973
• Molar Refractivity: 78.6038 cm^3
• Polarizability: 29.68816 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%