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

• ChemBase ID: 40889
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: n1n(c2c(c1N)cccn2)C
• Canonical SMILES: Cn1nc(c2c1nccc2)N
• InChI: InChI=1S/C7H8N4/c1-11-7-5(6(8)10-11)3-2-4-9-7/h2-4H,1H3,(H2,8,10)
• InChIKey: SHBCCEDOUTZFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72583-83-6
• MDL Number: MFCD04117796
• PubChem SID: 162045652
• PubChem CID: 278147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3341411
• LogD (pH = 7.4): 0.33529028
• Log P: 0.33530495
• Molar Refractivity: 54.0987 cm^3
• Polarizability: 15.971698 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%