1-ethyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid

• ChemBase ID: 273450
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nn(c2c(c1=O)cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(C(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-13-8-6-4-3-5-7(8)10(14)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: NJQWKPUMNAVRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-4-oxocinnoline-3-carboxylic acid
• Synonyms: 1-ethyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD18785475
• PubChem SID: 164329360
• PubChem CID: 12421492

CALCULATED PROPERTIES

• Acid pKa: 5.4924045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7881695
• LogD (pH = 7.4): 0.1901992
• Log P: 2.0928833
• Molar Refractivity: 67.8353 cm^3
• Polarizability: 21.277617 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%