6-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 12520
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1c(nc2c(c1)c(n[nH]2)N)C
• Canonical SMILES: Cc1ccc2c(n1)[nH]nc2N
• InChI: InChI=1S/C7H8N4/c1-4-2-3-5-6(8)10-11-7(5)9-4/h2-3H,1H3,(H3,8,9,10,11)
• InChIKey: ICQJGRLWSLEFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 6-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 6-Methyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine; 6-Methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Database IDs

• CAS Number: 79173-38-9
• MDL Number: MFCD00456552
• PubChem SID: 160975827
• PubChem CID: 768687

CALCULATED PROPERTIES

• Acid pKa: 14.678805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3410669
• LogD (pH = 7.4): 0.34297466
• Log P: 0.34299907
• Molar Refractivity: 43.4742 cm^3
• Polarizability: 15.97368 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.10153
• Hydrophobicity(logP): 1.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%