6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylic acid

• ChemBase ID: 12736
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C1CCCCc2c(CCCCC1)c(c1c(n2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCCCCCCCCCc2nc2c1cccc2
• InChI: InChI=1S/C20H25NO2/c22-20(23)19-15-11-7-5-3-1-2-4-6-8-13-17(15)21-18-14-10-9-12-16(18)19/h9-10,12,14H,1-8,11,13H2,(H,22,23)
• InChIKey: SYYRWJCJTOMUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylic acid
• IUPAC Traditional name: 6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylic acid
• Synonyms: 6,7,8,9,10,11,12,13,14,15-Decahydro-5-aza-cyclo-dodeca[b]naphthalene-16-carboxylic acid

Database IDs

• MDL Number: MFCD01923299
• PubChem SID: 160976043
• PubChem CID: 1938537

CALCULATED PROPERTIES

• Acid pKa: 3.7879825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8643699
• LogD (pH = 7.4): 2.4321473
• Log P: 5.4100194
• Molar Refractivity: 91.8999 cm^3
• Polarizability: 36.831306 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false