7-chloro-3-methyl(4a,5,6,7,8,8a-13C6)quinoline-8-carboxylic acid

• ChemBase ID: 177294
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 227.59564903
• Monoisotopic Mass: 227.04448521
• SMILES: c1c(c[13c]2[13c](n1)[13c]([13c]([13cH][13cH]2)Cl)C(=O)O)C
• Canonical SMILES: Cc1cn[13c]2[13c](c1)[13cH][13cH][13c]([13c]2C(=O)O)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/i2+1,3+1,7+1,8+1,9+1,10+1
• InChIKey: ALZOLUNSQWINIR-KIHIGKDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl(4a,5,6,7,8,8a-^1^3C₆)quinoline-8-carboxylic acid
• IUPAC Traditional name: 7-chloro-3-methyl(4a,5,6,7,8,8a-^1^3C₆)quinoline-8-carboxylic acid
• Synonyms: 7-Chloro-3-methyl-8-quinolinecarboxylic Acid-13C6; BAS 518-13C6; BAS 51802H-13C3; BAS 518H-13C6; Quinmerac-13C6

Database IDs

• CAS Number: 1185039-71-7
• PubChem SID: 164233204
• PubChem CID: 46782831

CALCULATED PROPERTIES

• Acid pKa: 0.5786277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02878197
• LogD (pH = 7.4): -0.6074208
• Log P: 1.4935073
• Molar Refractivity: 57.0815 cm^3
• Polarizability: 22.919252 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Q696502

Labelled auxin-type herbicide.

REFERENCES

• Ecker, J., et al.: Science, 268, 667 (1995)
• Grossmann, K., et al.: Pestic. Sci., 52, 111 (1995)
• Martin, P., et al.: Environ. Toxicol. Chem. 19, 2987 (1995)
• Grossmann, K., et al.: J. Exp. Bot., 52, 1811 (1995)
• van Eerd, L., et al.: Weed Res., 44, 355