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

• ChemBase ID: 309685
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c12nc(cn1cc(cn2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cn2c(n1)ncc(c2)Br
• InChI: InChI=1S/C8H6BrN3O2/c1-14-7(13)6-4-12-3-5(9)2-10-8(12)11-6/h2-4H,1H3
• InChIKey: VCFVIMKCUIJCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 6-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: methyl 6-bromoimidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 1211519-98-0
• MDL Number: MFCD18381944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7653477
• LogD (pH = 7.4): 0.7653745
• Log P: 0.76537484
• Molar Refractivity: 54.0657 cm^3
• Polarizability: 19.903383 Å^3
• Polar Surface Area: 56.49 Å^2