methyl imidazo[1,2-a]pyrimidine-6-carboxylate

• ChemBase ID: 88651
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1cc(cn2c1ncc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1)ccn2
• InChI: InChI=1S/C8H7N3O2/c1-13-7(12)6-4-10-8-9-2-3-11(8)5-6/h2-5H,1H3
• InChIKey: UXVKCJJXFHSBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyrimidine-6-carboxylate
• Synonyms: 6-(Methoxycarbonyl)imidazo[1,2-a]pyrimidine; Methyl imidazo[1,2-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 944906-58-5
• PubChem SID: 162075572
• PubChem CID: 45356731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19070841
• LogD (pH = 7.4): -0.18924682
• Log P: -0.18922813
• Molar Refractivity: 46.8149 cm^3
• Polarizability: 16.893484 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant