4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 120127
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(c2c(nc1)c(c(cc2)C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)ccc(c2C)C
• InChI: InChI=1S/C12H11NO3/c1-6-3-4-8-10(7(6)2)13-5-9(11(8)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NDYCTYRHTJYACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-7,8-dimethylquinoline-3-carboxylic acid; 7,8-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 53164-36-6
• PubChem SID: 162214480
• PubChem CID: 735358

CALCULATED PROPERTIES

• Acid pKa: 3.7844205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1773124
• LogD (pH = 7.4): -0.21017717
• Log P: 3.1617608
• Molar Refractivity: 59.2988 cm^3
• Polarizability: 23.399937 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds