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

• ChemBase ID: 14352
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: c12c(cc3c(n1)ccc(c3)C)c(n[nH]2)N
• Canonical SMILES: Cc1ccc2c(c1)cc1c(n2)[nH]nc1N
• InChI: InChI=1S/C11H10N4/c1-6-2-3-9-7(4-6)5-8-10(12)14-15-11(8)13-9/h2-5H,1H3,(H3,12,13,14,15)
• InChIKey: RKOSJFGLKQAHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02590118
• PubChem SID: 160977659
• PubChem CID: 865236

CALCULATED PROPERTIES

• Acid pKa: 14.913532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0982897
• LogD (pH = 7.4): 2.100351
• Log P: 2.1003773
• Molar Refractivity: 60.0021 cm^3
• Polarizability: 23.5249 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false