1-[4-({furo[2,3-b]quinolin-4-yl}amino)phenyl]ethan-1-one

• ChemBase ID: 154020
• Molecular Formular: C19H14N2O2
• Molecular Mass: 302.32666
• Monoisotopic Mass: 302.1055277
• SMILES: CC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cco2
• Canonical SMILES: CC(=O)c1ccc(cc1)Nc1c2ccoc2nc2c1cccc2
• InChI: InChI=1S/C19H14N2O2/c1-12(22)13-6-8-14(9-7-13)20-18-15-4-2-3-5-17(15)21-19-16(18)10-11-23-19/h2-11H,1H3,(H,20,21)
• InChIKey: VJDPGTFIMDGXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({furo[2,3-b]quinolin-4-yl}amino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(4-{furo[2,3-b]quinolin-4-ylamino}phenyl)ethanone
• Synonyms: 1-[4-(Furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone; CIL-102

Database IDs

• CAS Number: 479077-76-4
• MDL Number: MFCD08277043
• PubChem SID: 162248159; 24724444
• PubChem CID: 404353

CALCULATED PROPERTIES

• Acid pKa: 16.396452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.63322
• LogD (pH = 7.4): 3.6547768
• Log P: 3.6550593
• Molar Refractivity: 87.662 cm^3
• Polarizability: 35.159885 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble12 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C19H14N2O2

DETAILS

Sigma Aldrich - C5492

Biochem/physiol Actions
CIL-102 is a tubulin polymerization inhibitor: apoptosis inducer.
Legal Information
US Patent No. 6,750,223. Sold for non-human research purposes under a non-exclusive license agreement with Kaohsiung Medical University.