ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate

• ChemBase ID: 811015
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1cc2c(cc1O)CCC(N2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCc2c(N1)ccc(c2)O
• InChI: InChI=1S/C12H15NO3/c1-2-16-12(15)11-5-3-8-7-9(14)4-6-10(8)13-11/h4,6-7,11,13-14H,2-3,5H2,1H3
• InChIKey: SSMIKACJQAULJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
• Synonyms: 6-HYDROXY-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 10.247007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8188857
• LogD (pH = 7.4): 1.8189342
• Log P: 1.8195574
• Molar Refractivity: 61.4909 cm^3
• Polarizability: 23.167707 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%