methyl pyrimidine-2-carboxylate

• ChemBase ID: 22380
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1ccnc(n1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccn1
• InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
• InChIKey: JOQJEWAXHQDQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl pyrimidine-2-carboxylate
• Synonyms: Methyl 2-pyrimidinecarboxylate; 2-(Methoxycarbonyl)pyrimidine; Methyl pyrimidine-2-carboxylate

Database IDs

• CAS Number: 34253-03-7
• MDL Number: MFCD03426929
• PubChem SID: 160985687
• PubChem CID: 3613871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39657706
• LogD (pH = 7.4): 0.3965773
• Log P: 0.3965773
• Molar Refractivity: 34.4085 cm^3
• Polarizability: 13.032981 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%