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

• ChemBase ID: 287900
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: Clc1ccnc2c(Br)cnn12
• Canonical SMILES: Brc1cnn2c1nccc2Cl
• InChI: InChI=1S/C6H3BrClN3/c7-4-3-10-11-5(8)1-2-9-6(4)11/h1-3H
• InChIKey: LZWBPGVLNBNKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine
• Synonyms: 3-Bromo-7-chloropyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 877173-84-7
• PubChem SID: 180673431
• PubChem CID: 21897627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7407765
• LogD (pH = 7.4): 1.7407805
• Log P: 1.7407806
• Molar Refractivity: 56.2023 cm^3
• Polarizability: 17.373308 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%