1H-pyrazolo[3,4-b]quinolin-3-amine

• ChemBase ID: 265945
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c12c([nH]nc1N)nc1c(c2)cccc1
• Canonical SMILES: Nc1n[nH]c2c1cc1ccccc1n2
• InChI: InChI=1S/C10H8N4/c11-9-7-5-6-3-1-2-4-8(6)12-10(7)14-13-9/h1-5H,(H3,11,12,13,14)
• InChIKey: KEVOFPICRVTBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00895693
• PubChem SID: 164321855
• PubChem CID: 667632

CALCULATED PROPERTIES

• Acid pKa: 14.688067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.585269
• LogD (pH = 7.4): 1.5869347
• Log P: 1.586956
• Molar Refractivity: 54.9609 cm^3
• Polarizability: 21.761108 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%