ethyl 4-aminoquinoline-3-carboxylate

• ChemBase ID: 125017
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(c2c(nc1)cccc2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N)cccc2
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3,(H2,13,14)
• InChIKey: IEJDBXDYSPBDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-aminoquinoline-3-carboxylate
• Synonyms: ethyl 4-aminoquinoline-3-carboxylate; 4-AMINO-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 93074-72-7
• PubChem SID: 162219370
• PubChem CID: 4570951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.328968
• LogD (pH = 7.4): 2.239358
• Log P: 2.3122594
• Molar Refractivity: 61.4536 cm^3
• Polarizability: 24.345055 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%