ethyl 2-aminoquinoline-3-carboxylate

• ChemBase ID: 56000
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(nc2c(c1)cccc2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2ccccc2nc1N
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13/h3-7H,2H2,1H3,(H2,13,14)
• InChIKey: VTWSVSQLRSMHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-aminoquinoline-3-carboxylate
• Synonyms: Ethyl 2-aminoquinoline-3-carboxylate

Database IDs

• CAS Number: 36926-83-7
• MDL Number: MFCD01110555
• PubChem SID: 162060763
• PubChem CID: 283477

CALCULATED PROPERTIES

• Acid pKa: 19.04331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8576078
• LogD (pH = 7.4): 2.906062
• Log P: 2.906717
• Molar Refractivity: 61.7671 cm^3
• Polarizability: 24.34652 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%