6-amino-3,7-dichloroquinoline-8-carboxylic acid

• ChemBase ID: 160004
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: c1(c(cc2c(c1C(=O)O)ncc(c2)Cl)N)Cl
• Canonical SMILES: Clc1cnc2c(c1)cc(c(c2C(=O)O)Cl)N
• InChI: InChI=1S/C10H6Cl2N2O2/c11-5-1-4-2-6(13)8(12)7(10(15)16)9(4)14-3-5/h1-3H,13H2,(H,15,16)
• InChIKey: MMNDBBKJLHPLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,7-dichloroquinoline-8-carboxylic acid
• IUPAC Traditional name: 6-amino-3,7-dichloroquinoline-8-carboxylic acid
• Synonyms: 3,7-Dichloro-6-amino-8-quinolinecarboxylic Acid; 6-Amino-3,7-dichloroquinoline-8-carboxylic Acid; 3,7-Dichloro-6-aminoquinoline-8-carboxylic Acid; 6-Amino-3,7-dichloro-8-quinolinecarboxylic Acid

Database IDs

• PubChem SID: 162254139
• PubChem CID: 71313198

CALCULATED PROPERTIES

• Acid pKa: 2.8059394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6500248
• LogD (pH = 7.4): -1.3396615
• Log P: 1.8121722
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.245453 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A604780

6-Amino-3,7-dichloro-8-quinolinecarboxylic Acid is an impurity of Quinclorac (Q670300).