7-(diethylamino)-2-oxo-2H-chromene-3-carbohydrazide

• ChemBase ID: 155877
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)C(=O)NN
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)NN)CC
• InChI: InChI=1S/C14H17N3O3/c1-3-17(4-2)10-6-5-9-7-11(13(18)16-15)14(19)20-12(9)8-10/h5-8H,3-4,15H2,1-2H3,(H,16,18)
• InChIKey: LYBMHAINSFEHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-2-oxo-2H-chromene-3-carbohydrazide
• IUPAC Traditional name: 7-(diethylamino)-2-oxochromene-3-carbohydrazide
• Synonyms: 7-(Diethylamino)coumarin-3-carbohydrazide

Database IDs

• CAS Number: 100343-98-4
• MDL Number: MFCD00467583
• Beilstein Number: 5574454
• PubChem SID: 24862872; 162250015
• PubChem CID: 127564

CALCULATED PROPERTIES

• Acid pKa: 11.876737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0686473
• LogD (pH = 7.4): 1.0885715
• Log P: 1.0888442
• Molar Refractivity: 77.855 cm^3
• Polarizability: 28.694656 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; chloroform: soluble; DMF: soluble; methanol: soluble
• Fluorescence: λex 450 nm; λem 468 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C14H17N3O3

DETAILS

Sigma Aldrich - 36798

Other Notes
Derivatizing agent for carboxylic acid detection1