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

• ChemBase ID: 12600
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCCCCc2nc2c1cccc2
• InChI: InChI=1S/C15H15NO2/c17-15(18)14-10-6-2-1-3-8-12(10)16-13-9-5-4-7-11(13)14/h4-5,7,9H,1-3,6,8H2,(H,17,18)
• InChIKey: GNZNZCXRLQTPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H,10H-cyclohepta[b]quinoline-11-carboxylic acid
• IUPAC Traditional name: 6H,7H,8H,9H,10H-cyclohepta[b]quinoline-11-carboxylic acid
• Synonyms: 7,8,9,10-Tetrahydro-6H-cyclohepta[b]-quinoline-11-carboxylic acid; 7,8,9,10-Tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

Database IDs

• CAS Number: 7101-63-5
• MDL Number: MFCD00502031
• PubChem SID: 160975907
• PubChem CID: 617724

CALCULATED PROPERTIES

• Acid pKa: 3.7879815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6415265
• LogD (pH = 7.4): 0.20930383
• Log P: 3.1871774
• Molar Refractivity: 68.8949 cm^3
• Polarizability: 27.60401 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 105°C
• Partition Coefficient: 3.234
• Hydrophobicity(logP): 4.314

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%