5-chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 253954
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(C(=O)O)c(cnc1N1CCCCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ncc1Cl)N1CCCCC1
• InChI: InChI=1S/C10H12ClN3O2/c11-7-6-12-10(13-8(7)9(15)16)14-4-2-1-3-5-14/h6H,1-5H2,(H,15,16)
• InChIKey: VHYXMJFAGUNZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709794
• PubChem SID: 164309864
• PubChem CID: 2325055

CALCULATED PROPERTIES

• Acid pKa: 3.8848603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6951301
• LogD (pH = 7.4): -0.89660233
• Log P: 2.3344095
• Molar Refractivity: 60.9279 cm^3
• Polarizability: 22.52222 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%