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

• ChemBase ID: 235120
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: Cc1nc(CCl)nc2n(C)ncc12
• Canonical SMILES: ClCc1nc(C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C8H9ClN4/c1-5-6-4-10-13(2)8(6)12-7(3-9)11-5/h4H,3H2,1-2H3
• InChIKey: IZBQAMBUCKAVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602395
• PubChem SID: 164291030
• PubChem CID: 71755436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1245455
• LogD (pH = 7.4): 1.1245557
• Log P: 1.1245558
• Molar Refractivity: 61.8751 cm^3
• Polarizability: 19.407724 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%