ethyl 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 289620
• Molecular Formular: C9H7BrClN3O2
• Molecular Mass: 304.52778
• Monoisotopic Mass: 302.94101616
• SMILES: O=C(c1c(Cl)n2c(nc1)c(Br)cn2)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1Cl)ncc2Br
• InChI: InChI=1S/C9H7BrClN3O2/c1-2-16-9(15)5-3-12-8-6(10)4-13-14(8)7(5)11/h3-4H,2H2,1H3
• InChIKey: URAQTZBKDVRUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 1138513-35-5
• PubChem SID: 180675151
• PubChem CID: 57345881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1010613
• LogD (pH = 7.4): 2.1010654
• Log P: 2.1010654
• Molar Refractivity: 72.9762 cm^3
• Polarizability: 23.735586 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%