4-chloro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 263471
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c12c(c(nc(n1)C)Cl)cn[nH]2
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]nc2
• InChI: InChI=1S/C6H5ClN4/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H,8,9,10,11)
• InChIKey: OWBUPPWTPDJDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 4-chloro-6-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 30129-53-4
• MDL Number: MFCD10697160
• PubChem SID: 164319381
• PubChem CID: 20795977

CALCULATED PROPERTIES

• Acid pKa: 8.827197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1684383
• LogD (pH = 7.4): 1.1531595
• Log P: 1.1686484
• Molar Refractivity: 43.1805 cm^3
• Polarizability: 15.951104 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%; 95+%