5-methyl-2-(pyrimidin-2-yl)benzoic acid

• ChemBase ID: 287963
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: Cc1cc(C(=O)O)c(cc1)c1ncccn1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)c1ncccn1
• InChI: InChI=1S/C12H10N2O2/c1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11/h2-7H,1H3,(H,15,16)
• InChIKey: WKBKHXGASBZRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyrimidin-2-yl)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(pyrimidin-2-yl)benzoic acid
• Synonyms: 5-Methyl-2-(pyrimidin-2-yl)benzoicacid

Database IDs

• CAS Number: 1088994-22-2
• MDL Number: MFCD14706695
• PubChem SID: 180673494
• PubChem CID: 44517264

CALCULATED PROPERTIES

• Acid pKa: 3.1326566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.117636345
• LogD (pH = 7.4): -1.0395068
• Log P: 2.4699721
• Molar Refractivity: 70.4308 cm^3
• Polarizability: 22.905592 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%