ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate

• ChemBase ID: 189565
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)NCCO)C(=O)OCC
• Canonical SMILES: OCCNc1c(cnc2c1cc(OC)cc2)C(=O)OCC
• InChI: InChI=1S/C15H18N2O4/c1-3-21-15(19)12-9-17-13-5-4-10(20-2)8-11(13)14(12)16-6-7-18/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,17)
• InChIKey: GGFUURYMMCWQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate
• Synonyms: ethyl 4-[(2-hydroxyethyl)amino]-6-methoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 370841-36-4
• MDL Number: MFCD02730448
• PubChem SID: 164245475
• PubChem CID: 1568511

CALCULATED PROPERTIES

• Acid pKa: 15.58835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80022156
• LogD (pH = 7.4): 1.6981033
• Log P: 1.7661903
• Molar Refractivity: 79.7025 cm^3
• Polarizability: 31.160856 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds