2,6,8-trimethylquinoline-3-carboxylic acid

• ChemBase ID: 17288
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c(cc(c(n1)C)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-7-4-8(2)12-10(5-7)6-11(13(15)16)9(3)14-12/h4-6H,1-3H3,(H,15,16)
• InChIKey: GMHYAEQGWZGISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,6,8-trimethylquinoline-3-carboxylic acid
• Synonyms: 2,6,8-Trimethyl-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 876721-02-7
• MDL Number: MFCD07186464
• PubChem SID: 160980595
• PubChem CID: 3159811

CALCULATED PROPERTIES

• Acid pKa: 2.0522985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9765406
• LogD (pH = 7.4): -0.34074715
• Log P: 1.3355417
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.568382 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%