6H,7H,8H,9H,10H,11H-cycloocta[b]quinoline-12-carboxylic acid

• ChemBase ID: 57080
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCCCCCc2nc2c1cccc2
• InChI: InChI=1S/C16H17NO2/c18-16(19)15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15/h5-6,8,10H,1-4,7,9H2,(H,18,19)
• InChIKey: IDHKDXPCZXZWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H,10H,11H-cycloocta[b]quinoline-12-carboxylic acid
• IUPAC Traditional name: 6H,7H,8H,9H,10H,11H-cycloocta[b]quinoline-12-carboxylic acid
• Synonyms: 6,7,8,9,10,11-Hexahydrocycloocta[b]quinoline-12-carboxylic acid

Database IDs

• CAS Number: 16880-77-6
• MDL Number: MFCD01923478
• PubChem SID: 162061843
• PubChem CID: 874680

CALCULATED PROPERTIES

• Acid pKa: 3.7879825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.086095
• LogD (pH = 7.4): 0.6538725
• Log P: 3.6317449
• Molar Refractivity: 73.4959 cm^3
• Polarizability: 29.449097 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false