ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate

• ChemBase ID: 41122
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: c1(c(n2c(n1)nccc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2n(c1Br)cccn2
• InChI: InChI=1S/C9H8BrN3O2/c1-2-15-8(14)6-7(10)13-5-3-4-11-9(13)12-6/h3-5H,2H2,1H3
• InChIKey: HZSZIPSMUWWCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: Ethyl 3-bromoimidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 134044-63-6
• MDL Number: MFCD02186429
• PubChem SID: 162045885
• PubChem CID: 3334249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82252103
• LogD (pH = 7.4): 0.822538
• Log P: 0.82253826
• Molar Refractivity: 58.5963 cm^3
• Polarizability: 21.7392 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%