methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate

• ChemBase ID: 800924
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1cc2c(cc1Br)CCC(N2)C(=O)OC
• Canonical SMILES: COC(=O)C1CCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C11H12BrNO2/c1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10/h3,5-6,10,13H,2,4H2,1H3
• InChIKey: AUAAQBWEOAMYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate
• Synonyms: 6-Bromo-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 511230-72-1

CALCULATED PROPERTIES

• Acid pKa: 14.428905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.535049
• LogD (pH = 7.4): 2.535067
• Log P: 2.5350673
• Molar Refractivity: 62.3842 cm^3
• Polarizability: 23.553808 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%