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50995-74-9 molecular structure
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7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

ChemBase ID: 84835
Molecular Formular: C14H15NO4
Molecular Mass: 261.2732
Monoisotopic Mass: 261.10010797
SMILES and InChIs

SMILES:
o1c(=O)c(cc2ccc(cc12)N(CC)CC)C(=O)O
Canonical SMILES:
CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)O)CC
InChI:
InChI=1S/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKey:
WHCPTFFIERCDSB-UHFFFAOYSA-N

Cite this record

CBID:84835 http://www.chembase.cn/molecule-84835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid
IUPAC Traditional name
7-(diethylamino)-2-oxochromene-3-carboxylic acid
Synonyms
7-(Diethylamino)coumarin-3-carboxylic acid
7-(Diethylamino)-2-oxo-2H-chromene-3-carboxylic acid
7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-carboxylic acid
7-(Diethylamino)coumarin-3-carboxylic acid
7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid
CAS Number
50995-74-9
MDL Number
MFCD00068721
Beilstein Number
6145963
PubChem SID
162071951
24862874
PubChem CID
659294

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.064465  H Acceptors
H Donor LogD (pH = 5.5) -0.031518575 
LogD (pH = 7.4) -1.2375402  Log P 0.9503344 
Molar Refractivity 71.5487 cm3 Polarizability 26.58453 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
Melting Point
222-224 °C (dec.)(lit.) expand Show data source
222-224°C expand Show data source
Fluorescence
λex 409 nm; λem 473 nm in 0.1 M Tris pH 9.0 expand Show data source
Storage Warning
Irritant/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPCE) expand Show data source
95% expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C14H15NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36799 external link
Other Notes
Fluorescent label for amine modification and protein conjugation1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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