6-(chloromethyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 37497
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: c1nn(c2c1c(=O)[nH]c(n2)CCl)C
• Canonical SMILES: ClCc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C7H7ClN4O/c1-12-6-4(3-9-12)7(13)11-5(2-8)10-6/h3H,2H2,1H3,(H,10,11,13)
• InChIKey: XUMDISOFANKXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(chloromethyl)-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(Chloromethyl)-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 6-(chloromethyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• CAS Number: 931075-55-7
• MDL Number: MFCD20502647; MFCD09355733
• PubChem SID: 161000804
• PubChem CID: 17563361

CALCULATED PROPERTIES

• Acid pKa: 8.971285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17219464
• LogD (pH = 7.4): -0.18223849
• Log P: -0.17206462
• Molar Refractivity: 60.2998 cm^3
• Polarizability: 17.394192 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%