{1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanol

• ChemBase ID: 235122
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: Cc1nc(CO)nc2n(C)ncc12
• Canonical SMILES: OCc1nc(C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C8H10N4O/c1-5-6-3-9-12(2)8(6)11-7(4-13)10-5/h3,13H,4H2,1-2H3
• InChIKey: IVJDDOOWWWCCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanol
• IUPAC Traditional name: {1,4-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}methanol
• Synonyms: (1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methanol

Database IDs

• MDL Number: MFCD21602397
• PubChem SID: 164291032
• PubChem CID: 71755438

CALCULATED PROPERTIES

• Acid pKa: 13.529621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25508496
• LogD (pH = 7.4): -0.25507417
• Log P: -0.25507373
• Molar Refractivity: 58.8241 cm^3
• Polarizability: 18.194784 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.003

Product Information

• Purity: 95%