1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 124702
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(N2CC(C(=O)O)CCC2)ccnc1Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H12ClN3O2/c11-10-12-4-3-8(13-10)14-5-1-2-7(6-14)9(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)
• InChIKey: PAGDMIUOLUPIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162219055
• PubChem CID: 51052057

CALCULATED PROPERTIES

• Acid pKa: 3.6133978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11553716
• LogD (pH = 7.4): -1.4893725
• Log P: 1.5883313
• Molar Refractivity: 61.1909 cm^3
• Polarizability: 22.619076 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true