7-chloropyrazolo[1,5-a]pyrimidine

• ChemBase ID: 287007
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: Clc1ccnc2ccnn12
• Canonical SMILES: Clc1ccnc2n1ncc2
• InChI: InChI=1S/C6H4ClN3/c7-5-1-3-8-6-2-4-9-10(5)6/h1-4H
• InChIKey: YCZQHXPIKQHABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58347-49-2
• PubChem SID: 180672538
• PubChem CID: 12281647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9720048
• LogD (pH = 7.4): 0.97202766
• Log P: 0.97202796
• Molar Refractivity: 48.5795 cm^3
• Polarizability: 14.346792 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%