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

• ChemBase ID: 44599
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: c12c(n(nc1)C)ncnc2N
• Canonical SMILES: Cn1ncc2c1ncnc2N
• InChI: InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)
• InChIKey: JBMTUXVKTGBMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine; 1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine; 4-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidine; 1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 5334-99-6
• MDL Number: MFCD00128302
• PubChem SID: 162049362
• PubChem CID: 94753

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5075922
• LogD (pH = 7.4): -0.4440056
• Log P: -0.370533
• Molar Refractivity: 52.9199 cm^3
• Polarizability: 15.104536 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C; 268 - 270 °C; 268-270°C
• Hydrophobicity(logP): -0.474

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%
• Classification: Derivatives & analogs of Natural Compounds