N-{4-[7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-2-iodoacetamide

• ChemBase ID: 154304
• Molecular Formular: C22H23IN2O3
• Molecular Mass: 490.33409
• Monoisotopic Mass: 490.07534061
• SMILES: CCN(CC)c1ccc2c(c(c(=O)oc2c1)c1ccc(cc1)NC(=O)CI)C
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2C)c1ccc(cc1)NC(=O)CI)CC
• InChI: InChI=1S/C22H23IN2O3/c1-4-25(5-2)17-10-11-18-14(3)21(22(27)28-19(18)12-17)15-6-8-16(9-7-15)24-20(26)13-23/h6-12H,4-5,13H2,1-3H3,(H,24,26)
• InChIKey: WIXAQXKQLNRFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl]phenyl}-2-iodoacetamide
• IUPAC Traditional name: N-{4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl}-2-iodoacetamide
• Synonyms: DCIA; 7-Diethylamino-3-[4-(iodoacetamido)phenyl]-4-methylcoumarin

Database IDs

• CAS Number: 76877-34-4
• MDL Number: MFCD00467581
• PubChem SID: 162248443
• PubChem CID: 127530

CALCULATED PROPERTIES

• Acid pKa: 13.384957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.734794
• LogD (pH = 7.4): 4.755502
• Log P: 4.755773
• Molar Refractivity: 122.1553 cm^3
• Polarizability: 45.46007 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 389 nm; λem 467 nm in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥85% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C22H23IN2O3