6,8-dimethylquinoline-2-carboxylic acid

• ChemBase ID: 236953
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c2c(cc(cc2ccc1C(=O)O)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-7-5-8(2)11-9(6-7)3-4-10(13-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: DDSQDBPEJGLRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethylquinoline-2-carboxylic acid
• IUPAC Traditional name: 6,8-dimethylquinoline-2-carboxylic acid
• Synonyms: 6,8-dimethylquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD22196640
• PubChem SID: 164292863
• PubChem CID: 71695319

CALCULATED PROPERTIES

• Acid pKa: 1.2551197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4198624
• LogD (pH = 7.4): -0.040522244
• Log P: 1.9786841
• Molar Refractivity: 56.9459 cm^3
• Polarizability: 22.808697 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%