7-chloro-1-methyl-1H-pyrazolo[4,3-d]pyrimidine

• ChemBase ID: 287000
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: Cn1ncc2ncnc(Cl)c12
• Canonical SMILES: Cn1ncc2c1c(Cl)ncn2
• InChI: InChI=1S/C6H5ClN4/c1-11-5-4(2-10-11)8-3-9-6(5)7/h2-3H,1H3
• InChIKey: SNAXHGFEBGMQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-1H-pyrazolo[4,3-d]pyrimidine
• IUPAC Traditional name: 7-chloro-1-methylpyrazolo[4,3-d]pyrimidine
• Synonyms: 7-Chloro-1-methyl-1H-pyrazolo[4,3-d]pyrimidine

Database IDs

• CAS Number: 923282-39-7
• PubChem SID: 180672531
• PubChem CID: 44558545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7065446
• LogD (pH = 7.4): 0.70654553
• Log P: 0.7065456
• Molar Refractivity: 53.4475 cm^3
• Polarizability: 16.60011 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%