3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 51028
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n1[nH]c2c(c(ncn2)O)c1C
• Canonical SMILES: Cc1n[nH]c2c1c(O)ncn2
• InChI: InChI=1S/C6H6N4O/c1-3-4-5(10-9-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)
• InChIKey: GPHQGGGMWLLWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 3-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

Database IDs

• CAS Number: 2942-47-4
• MDL Number: MFCD14584842
• PubChem SID: 162055791
• PubChem CID: 23263240

CALCULATED PROPERTIES

• Acid pKa: 9.198136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1623261
• LogD (pH = 7.4): 0.15582453
• Log P: 0.16252176
• Molar Refractivity: 39.5759 cm^3
• Polarizability: 14.602856 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°CC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%