6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

• ChemBase ID: 802371
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c1cc2c(cc1Br)CCC(N2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C10H10BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h2,4-5,9,12H,1,3H2,(H,13,14)
• InChIKey: KJSAITYVBBIGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
• Synonyms: 6-BROMO-1,2,3,4-TETRAHYDROQUINOLINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Log P: 1.3503602
• Molar Refractivity: 57.6151 cm^3
• Polarizability: 21.511766 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8250877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11890267
• LogD (pH = 7.4): -1.0457295

PROPERTIES

Product Information

• Purity: 98%