3-chloro-6-(pyrimidin-5-yl)pyridine-2-carboxylic acid

• ChemBase ID: 843322
• Molecular Formular: C10H6ClN3O2
• Molecular Mass: 235.62654
• Monoisotopic Mass: 235.01485413
• SMILES: c1(nc(c2cncnc2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)c1cncnc1
• InChI: InChI=1S/C10H6ClN3O2/c11-7-1-2-8(14-9(7)10(15)16)6-3-12-5-13-4-6/h1-5H,(H,15,16)
• InChIKey: NEYKBXMNKXHKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(pyrimidin-5-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(pyrimidin-5-yl)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-pyrimidin-5-ylpyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3205519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72790194
• LogD (pH = 7.4): -1.9256043
• Log P: 1.5126166
• Molar Refractivity: 57.0186 cm^3
• Polarizability: 22.866053 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -1.84
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2