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

• ChemBase ID: 124606
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(N2CCC(C(=O)O)CC2)ccnc1Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H12ClN3O2/c11-10-12-4-1-8(13-10)14-5-2-7(3-6-14)9(15)16/h1,4,7H,2-3,5-6H2,(H,15,16)
• InChIKey: FHKSKATXLAGIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1208087-83-5
• MDL Number: MFCD11040198
• PubChem SID: 162218959
• PubChem CID: 45789847

CALCULATED PROPERTIES

• Acid pKa: 3.6277466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2552464
• LogD (pH = 7.4): -1.640276
• Log P: 1.4356025
• Molar Refractivity: 61.3449 cm^3
• Polarizability: 22.61909 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%