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

• ChemBase ID: 14350
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: c12c(cc3c(n1)c(ccc3)C)c(n[nH]2)N
• Canonical SMILES: Cc1cccc2c1nc1[nH]nc(c1c2)N
• InChI: InChI=1S/C11H10N4/c1-6-3-2-4-7-5-8-10(12)14-15-11(8)13-9(6)7/h2-5H,1H3,(H3,12,13,14,15)
• InChIKey: PCLGAUSAWJASGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1H-pyrazolo[3,4-b]quinolin-3-amine
• IUPAC Traditional name: 8-methyl-1H-pyrazolo[3,4-b]quinolin-3-amine
• Synonyms: 8-Methyl-1H-pyrazolo[3,4-b]quinolin-3-ylamine

Database IDs

• MDL Number: MFCD02231997
• PubChem SID: 160977657
• PubChem CID: 865234

CALCULATED PROPERTIES

• Acid pKa: 15.002639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.097329
• LogD (pH = 7.4): 2.100339
• Log P: 2.1003773
• Molar Refractivity: 60.0021 cm^3
• Polarizability: 23.525885 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