3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 263756
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c12c([nH]nc1C)ncc(c2)N
• Canonical SMILES: Nc1cnc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C7H8N4/c1-4-6-2-5(8)3-9-7(6)11-10-4/h2-3H,8H2,1H3,(H,9,10,11)
• InChIKey: YMIOCQRPGZZJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• MDL Number: MFCD13193614
• PubChem SID: 164319666
• PubChem CID: 47002169

CALCULATED PROPERTIES

• Acid pKa: 15.307361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25165132
• LogD (pH = 7.4): -0.2514609
• Log P: -0.25145847
• Molar Refractivity: 43.1607 cm^3
• Polarizability: 15.975697 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%