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

• ChemBase ID: 14353
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: c12c(nc3c(c1)c(n[nH]3)N)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)cc1c(n2)[nH]nc1N
• InChI: InChI=1S/C12H12N4/c1-2-7-3-4-10-8(5-7)6-9-11(13)15-16-12(9)14-10/h3-6H,2H2,1H3,(H3,13,14,15,16)
• InChIKey: HYNZISBOSPUEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02590119
• PubChem SID: 160977660
• PubChem CID: 1133280

CALCULATED PROPERTIES

• Acid pKa: 14.890581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5428953
• LogD (pH = 7.4): 2.5449202
• Log P: 2.544946
• Molar Refractivity: 64.6031 cm^3
• Polarizability: 25.371105 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false