2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid

• ChemBase ID: 291207
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: O=C(c1c(C)nc(OC)nc1C)O
• Canonical SMILES: COc1nc(C)c(c(n1)C)C(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-4-6(7(11)12)5(2)10-8(9-4)13-3/h1-3H3,(H,11,12)
• InChIKey: SHMZNFNWKYQOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
• Synonyms: 2-Methoxy-4,6-dimethylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 4786-61-2
• MDL Number: MFCD11847377
• PubChem SID: 180676738
• PubChem CID: 20982076

CALCULATED PROPERTIES

• Acid pKa: 3.524816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4973425
• LogD (pH = 7.4): -2.883163
• Log P: 0.49117345
• Molar Refractivity: 45.5707 cm^3
• Polarizability: 17.027119 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%