6,7-dimethyl-1H-pyrazolo[3,4-b]quinolin-3-amine

• ChemBase ID: 14354
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: c12c(cc3c(n1)[nH]nc3N)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2nc3[nH]nc(c3cc2cc1C)N
• InChI: InChI=1S/C12H12N4/c1-6-3-8-5-9-11(13)15-16-12(9)14-10(8)4-7(6)2/h3-5H,1-2H3,(H3,13,14,15,16)
• InChIKey: XSYYLQJMAAYYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-1H-pyrazolo[3,4-b]quinolin-3-amine
• IUPAC Traditional name: 6,7-dimethyl-1H-pyrazolo[3,4-b]quinolin-3-amine
• Synonyms: 6,7-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-ylamine

Database IDs

• MDL Number: MFCD02590122
• PubChem SID: 160977661
• PubChem CID: 1133285

CALCULATED PROPERTIES

• Acid pKa: 14.988858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.611366
• LogD (pH = 7.4): 2.613768
• Log P: 2.6137989
• Molar Refractivity: 65.0433 cm^3
• Polarizability: 25.288204 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