4-(dimethylamino)quinoline-3-carboxylic acid

• ChemBase ID: 285287
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(c2c(nc1)cccc2)N(C)C)C(=O)O
• Canonical SMILES: CN(c1c(cnc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)11-8-5-3-4-6-10(8)13-7-9(11)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: VSXAVZMONUZAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)quinoline-3-carboxylic acid
• Synonyms: 4-(dimethylamino)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD11868253
• PubChem SID: 180670818
• PubChem CID: 39732427

CALCULATED PROPERTIES

• Acid pKa: 2.853446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32815367
• LogD (pH = 7.4): 0.24698
• Log P: 0.3303572
• Molar Refractivity: 61.6641 cm^3
• Polarizability: 24.086235 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%