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

• ChemBase ID: 70669
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c1nc2c(c(n1)Cl)cnn2C
• Canonical SMILES: Cn1ncc2c1ncnc2Cl
• InChI: InChI=1S/C6H5ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3
• InChIKey: AVFLNALVPBLGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23000-43-3
• MDL Number: MFCD00661967
• PubChem SID: 162036382
• PubChem CID: 219751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6823511
• LogD (pH = 7.4): 0.6880837
• Log P: 0.6881573
• Molar Refractivity: 53.7721 cm^3
• Polarizability: 15.950134 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C
• Hydrophobicity(logP): 0.661

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%