4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 120072
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C11H9N3O2/c1-7-9(11(15)16)6-13-10(14-7)8-3-2-4-12-5-8/h2-6H,1H3,(H,15,16)
• InChIKey: LWBPSVFSYUOCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxylic acid; 4-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 933988-81-9
• MDL Number: MFCD13188570
• PubChem SID: 162214425
• PubChem CID: 45791239

CALCULATED PROPERTIES

• Acid pKa: 3.4039109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88419944
• LogD (pH = 7.4): -2.4098256
• Log P: 0.25333494
• Molar Refractivity: 67.8242 cm^3
• Polarizability: 22.02659 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds