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

• ChemBase ID: 34629
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1ccn2c(n1)nc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C8H7N3O2/c1-13-7(12)6-5-11-4-2-3-9-8(11)10-6/h2-5H,1H3
• InChIKey: FXPAATUDJDSKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl imidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl imidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: Methyl imidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD12027122
• PubChem SID: 160997936
• PubChem CID: 25219534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.00346175
• LogD (pH = 7.4): -0.0033788655
• Log P: -0.0033778087
• Molar Refractivity: 46.4429 cm^3
• Polarizability: 16.898693 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false