2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 110494
• Molecular Formular: C17H11NO5
• Molecular Mass: 309.27294
• Monoisotopic Mass: 309.06372246
• SMILES: OC(=O)C1=C/C(=c/2\[nH]c3ccccc3c(c2)C(=O)O)/C=CC1=O
• Canonical SMILES: OC(=O)C1=C/C(=c\2/cc(C(=O)O)c3c([nH]2)cccc3)/C=CC1=O
• InChI: InChI=1S/C17H11NO5/c19-15-6-5-9(7-12(15)17(22)23)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,18H,(H,20,21)(H,22,23)
• InChIKey: JJPIJLPDVXEHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1H-quinoline-4-carboxylic acid
• Synonyms: 2-(3-CARBOXY-4-HYDROXYPHENYL) QUINOLINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 525-48-4
• EC Number: 208-373-3
• PubChem SID: 162095960
• PubChem CID: 5356511

CALCULATED PROPERTIES

• Acid pKa: 3.576652
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7403172
• LogD (pH = 7.4): -4.9528313
• Log P: 1.4221087
• Molar Refractivity: 86.7455 cm^3
• Polarizability: 30.506517 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215252

MP Biomedicals Rare Chemical collection