methyl pyrimidine-4-carboxylate

• ChemBase ID: 63223
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)OC)ccncn1
• Canonical SMILES: COC(=O)c1ccncn1
• InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-2-3-7-4-8-5/h2-4H,1H3
• InChIKey: GXZQHMHLHHUHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl pyrimidine-4-carboxylate
• Synonyms: 4-Pyrimidinecarboxylic acid, methyl ester; Methyl pyrimidine-4-carboxylate

Database IDs

• CAS Number: 2450-08-0
• MDL Number: MFCD00234184
• PubChem SID: 162028962
• PubChem CID: 254248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23906055
• LogD (pH = 7.4): 0.23906271
• Log P: 0.23906274
• Molar Refractivity: 34.3756 cm^3
• Polarizability: 13.027713 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%