ethyl 3-amino-4-(1,2,3,4-tetrahydroquinolin-1-yl)benzoate

• ChemBase ID: 48260
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(c2c(cc(C(=O)OCC)cc2)N)c2c(CCC1)cccc2
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-22-18(21)14-9-10-17(15(19)12-14)20-11-5-7-13-6-3-4-8-16(13)20/h3-4,6,8-10,12H,2,5,7,11,19H2,1H3
• InChIKey: JTQUVCSVJCWVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(1,2,3,4-tetrahydroquinolin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoate
• Synonyms: Ethyl 3-amino-4-[3,4-dihydro-1(2H)-quinolinyl]-benzoate

Database IDs

• MDL Number: MFCD13561783
• PubChem SID: 162053023
• PubChem CID: 56831783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6525233
• LogD (pH = 7.4): 3.652662
• Log P: 3.6526637
• Molar Refractivity: 88.8258 cm^3
• Polarizability: 33.17741 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false