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

• ChemBase ID: 57612
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1c(ncc(c1)CN1CC(CCC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C12H15ClN2O2/c13-11-4-3-9(6-14-11)7-15-5-1-2-10(8-15)12(16)17/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)
• InChIKey: WWUKAPRRWHAJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12030893
• PubChem SID: 162062375
• PubChem CID: 43907171

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.9712233
• LogD (pH = 7.4): -1.0709316
• Log P: -0.97270113
• Molar Refractivity: 66.5378 cm^3
• Polarizability: 25.591318 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0102522
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false