7-(diethylamino)-3-(1H-imidazole-1-carbonyl)-2H-chromen-2-one

• ChemBase ID: 156534
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)C(=O)n1ccnc1
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)n1cncc1)CC
• InChI: InChI=1S/C17H17N3O3/c1-3-19(4-2)13-6-5-12-9-14(17(22)23-15(12)10-13)16(21)20-8-7-18-11-20/h5-11H,3-4H2,1-2H3
• InChIKey: HFXKNJHVXQURHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-3-(1H-imidazole-1-carbonyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-(diethylamino)-3-(imidazole-1-carbonyl)chromen-2-one
• Synonyms: 1-[7-(Diethylamino)-3-coumarinylcarbonyl]imidazole; 7-(Diethylamino)coumarin-3-carboxylic imidazolide

Database IDs

• CAS Number: 261943-47-9
• MDL Number: MFCD04974573
• Beilstein Number: 8632400
• PubChem SID: 162250671; 24888742
• PubChem CID: 5083976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5706959
• LogD (pH = 7.4): 1.5899425
• Log P: 1.590193
• Molar Refractivity: 87.1881 cm^3
• Polarizability: 32.513016 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 385 nm; λem 574 nm in 0.1 M Tris pH 9.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (N)
• Grade: purum
• Empirical Formula (Hill Notation): C17H17N3O3

DETAILS

Sigma Aldrich - 87824

Other Notes
Reagent for the mild fluorescent labeling of hydroxy compounds1