6-chloro-4-[(2-hydroxyethyl)amino]quinoline-3-carboxylic acid

• ChemBase ID: 18204
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)NCCO)C(=O)O
• Canonical SMILES: OCCNc1c(cnc2c1cc(Cl)cc2)C(=O)O
• InChI: InChI=1S/C12H11ClN2O3/c13-7-1-2-10-8(5-7)11(14-3-4-16)9(6-15-10)12(17)18/h1-2,5-6,16H,3-4H2,(H,14,15)(H,17,18)
• InChIKey: ICDMJETXIILNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-[(2-hydroxyethyl)amino]quinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-[(2-hydroxyethyl)amino]quinoline-3-carboxylic acid
• Synonyms: 6-Chloro-4-(2-hydroxy-ethylamino)-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD07801356
• PubChem SID: 160981511
• PubChem CID: 7137805

CALCULATED PROPERTIES

• Acid pKa: 2.8738108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2718318
• LogD (pH = 7.4): -0.12618995
• Log P: 0.2789437
• Molar Refractivity: 68.5264 cm^3
• Polarizability: 26.598442 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false