1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

• ChemBase ID: 257761
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CC(c2c1cccc2)(C(=O)O)C)C
• Canonical SMILES: O=C1CC(C)(C(=O)O)c2c(N1C)cccc2
• InChI: InChI=1S/C12H13NO3/c1-12(11(15)16)7-10(14)13(2)9-6-4-3-5-8(9)12/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: DTFVOKBVVXNWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 1,4-dimethyl-2-oxo-3H-quinoline-4-carboxylic acid
• Synonyms: 1,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD11505536
• PubChem SID: 164313671
• PubChem CID: 42960578

CALCULATED PROPERTIES

• Acid pKa: 4.0598083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2927086
• LogD (pH = 7.4): -1.9643236
• Log P: 1.1594437
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.375563 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%