2,3,6-trimethylquinoline-4-carboxylic acid hydrate

• ChemBase ID: 144388
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: Cc1ccc2c(c1)c(c(c(n2)C)C)C(=O)O.O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)O)c(c(n2)C)C.O
• InChI: InChI=1S/C13H13NO2.H2O/c1-7-4-5-11-10(6-7)12(13(15)16)8(2)9(3)14-11;/h4-6H,1-3H3,(H,15,16);1H2
• InChIKey: WZUAPXLZBRENDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylquinoline-4-carboxylic acid hydrate
• IUPAC Traditional name: 2,3,6-trimethylquinoline-4-carboxylic acid hydrate
• Synonyms: 2,3,6-Trimethylquinoline-4-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD18428089
• PubChem SID: 162238603
• PubChem CID: 53398937

CALCULATED PROPERTIES

• Acid pKa: 2.560597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8566306
• LogD (pH = 7.4): -0.4550483
• Log P: 2.287546
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.570272 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H15NO3

DETAILS

Sigma Aldrich - CBR00995

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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