1-[(6-chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 57611
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1c(ncc(c1)CN1CCC(CC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C12H15ClN2O2/c13-11-2-1-9(7-14-11)8-15-5-3-10(4-6-15)12(16)17/h1-2,7,10H,3-6,8H2,(H,16,17)
• InChIKey: NSZCPXXCEONZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(6-chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(6-Chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11655666
• PubChem SID: 162062374
• PubChem CID: 30491418

CALCULATED PROPERTIES

• Acid pKa: 3.4997337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1223238
• LogD (pH = 7.4): -1.2471604
• Log P: -1.1242166
• Molar Refractivity: 66.6918 cm^3
• Polarizability: 25.591318 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false