6-(chloromethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 59209
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: n1c(nc(c2c1n(nc2)C)NC)CCl
• Canonical SMILES: CNc1nc(CCl)nc2c1cnn2C
• InChI: InChI=1S/C8H10ClN5/c1-10-7-5-4-11-14(2)8(5)13-6(3-9)12-7/h4H,3H2,1-2H3,(H,10,12,13)
• InChIKey: BOSRHAZBAVIABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17069597
• PubChem SID: 162063972
• PubChem CID: 51342186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0584741
• LogD (pH = 7.4): 1.1061722
• Log P: 1.1068158
• Molar Refractivity: 67.7909 cm^3
• Polarizability: 20.63732 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false