methyl 2-methylpyrimidine-4-carboxylate

• ChemBase ID: 289023
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=C(c1nc(C)ncc1)OC
• Canonical SMILES: COC(=O)c1ccnc(n1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-8-4-3-6(9-5)7(10)11-2/h3-4H,1-2H3
• InChIKey: HEUBBCMIYRXETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-methylpyrimidine-4-carboxylate
• Synonyms: Methyl 2-methylpyrimidine-4-carboxylate

Database IDs

• CAS Number: 73955-55-2
• MDL Number: MFCD13174780
• PubChem SID: 180674554
• PubChem CID: 12946332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5972809
• LogD (pH = 7.4): 0.5973048
• Log P: 0.5973051
• Molar Refractivity: 39.0 cm^3
• Polarizability: 14.780528 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%