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

• ChemBase ID: 59207
• Molecular Formular: C7H6Cl2N4
• Molecular Mass: 217.05534
• Monoisotopic Mass: 215.99695157
• SMILES: c1(nc(c2c(n1)n(nc2)C)Cl)CCl
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C7H6Cl2N4/c1-13-7-4(3-10-13)6(9)11-5(2-8)12-7/h3H,2H2,1H3
• InChIKey: BOEZZJARMBVNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(chloromethyl)-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-Chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo-[3,4-d]pyrimidine; 4-chloro-6-(chloromethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD17069596
• PubChem SID: 162063970
• PubChem CID: 50989019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7814105
• LogD (pH = 7.4): 1.7814158
• Log P: 1.7814158
• Molar Refractivity: 63.1497 cm^3
• Polarizability: 19.669392 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%