4,6-dichloro-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 87304
• Molecular Formular: C7H6Cl2N4
• Molecular Mass: 217.05534
• Monoisotopic Mass: 215.99695157
• SMILES: n1c(c2c(nc(nc2Cl)Cl)n1C)C
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C7H6Cl2N4/c1-3-4-5(8)10-7(9)11-6(4)13(2)12-3/h1-2H3
• InChIKey: VBDCTFDIXXYZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-1,3-dimethylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4,6-Dichloro-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 1072895-86-3
• MDL Number: MFCD11869749
• PubChem SID: 162074414
• PubChem CID: 44119201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7280256
• LogD (pH = 7.4): 1.7280772
• Log P: 1.7280778
• Molar Refractivity: 63.8622 cm^3
• Polarizability: 19.767973 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%