2-(4-methoxyphenyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 806257
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(cnc(nc1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c1-17-10-4-2-8(3-5-10)11-13-6-9(7-14-11)12(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: OWTSOPSMZOHJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(4-METHOXYPHENYL)PYRIMIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 65586-76-7

CALCULATED PROPERTIES

• Acid pKa: 3.8368595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.106266655
• LogD (pH = 7.4): -1.5020638
• Log P: 1.7740811
• Molar Refractivity: 71.8528 cm^3
• Polarizability: 23.670483 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%