2-(dimethylamino)quinoline-4-carboxylic acid

• ChemBase ID: 247335
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N(C)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)11-7-9(12(15)16)8-5-3-4-6-10(8)13-11/h3-7H,1-2H3,(H,15,16)
• InChIKey: NGJFDFAIRAKMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)quinoline-4-carboxylic acid
• Synonyms: 2-(dimethylamino)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03419323
• PubChem SID: 164303245
• PubChem CID: 43154788

CALCULATED PROPERTIES

• Acid pKa: 4.4542503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2664798
• LogD (pH = 7.4): -0.46407554
• Log P: 2.1811016
• Molar Refractivity: 61.9776 cm^3
• Polarizability: 24.089869 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%