1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 257744
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N1(c2ncc(cc2)Cl)CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C11H13ClN2O2/c12-9-1-2-10(13-7-9)14-5-3-8(4-6-14)11(15)16/h1-2,7-8H,3-6H2,(H,15,16)
• InChIKey: YOSRZAOSDZTMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-chloropyridin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09733806
• PubChem SID: 164313654
• PubChem CID: 16787048

CALCULATED PROPERTIES

• Acid pKa: 3.7738638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50724125
• LogD (pH = 7.4): -1.0727545
• Log P: 1.268789
• Molar Refractivity: 61.8299 cm^3
• Polarizability: 23.338896 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%