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26093-31-2 molecular structure
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7-amino-4-methyl-2H-chromen-2-one

ChemBase ID: 5795
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
Nc1cc2c(c(cc(=O)o2)C)cc1
Canonical SMILES:
Nc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
InChIKey:
GLNDAGDHSLMOKX-UHFFFAOYSA-N

Cite this record

CBID:5795 http://www.chembase.cn/molecule-5795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-4-methyl-2H-chromen-2-one
IUPAC Traditional name
7-amino-4-methylcoumarin
Synonyms
7-Amino-4-methylcoumarin
7-amino-4-methyl-2H-chromen-2-one
Coumarin 120
N-2-Aminomethyl-N-hydroxyacetyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine) β-D-Glucuronide Methyl Ester Triacetate
7-AMINO-4-METHYL-CHROMEN-2-ONE
7-Amino-4-methyl-2H-chromen-2-one
7-Amino-4-methylcoumarin
7-氨基-4-甲基香豆素
香豆素 120
CAS Number
26093-31-2
EC Number
247-454-8
MDL Number
MFCD00006868
Beilstein Number
142231
PubChem SID
99444639
160969222
24891406
24855582
PubChem CID
92249

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.2506584  LogD (pH = 7.4) 1.2537882 
Log P 1.2538283  Molar Refractivity 50.531 cm3
Polarizability 18.677292 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.59  LOG S -2.13 
Solubility (Water) 1.30e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
223-226 °C(lit.) expand Show data source
223-226°C expand Show data source
224-229 °C expand Show data source
225-228°C expand Show data source
Absorption Wavelength
λmax 354 nm in ethanol expand Show data source
Fluorescence
λex 351 nm; λem 430 nm in methanol expand Show data source
λex 365 nm; λem 440 nm in ethanol(lit.) expand Show data source
Storage Condition
2-8°C, Protect from light expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (UV) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Description
chromophore for enzyme substrates expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02150353 external link
Crystalline
Reference compound for analysis with Peptidyl-MCAs.
DrugBank - DB08168 external link
Drug information: experimental
Sigma Aldrich - A9891 external link
Application
Used as matrix for analysis of monosulfated disaccharides and as a co-matrix with 6-aza-2-thiothymidine for sulfated neutral and sialylated tri-and tetrasaccharides.
Other Notes
Reagent for preparing new fluorogenic AMC-based substrates for cystine aminopeptidase (and other hydrolases); used as reference compound in the enzyme assay.
包装
1, 5 g in poly bottle
250, 500 mg in poly bottle
Preparation Note
Soluble in DMSO (10 mg/mL), DMF, and acetone (10 mg/mL).
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry
Sigma Aldrich - 257370 external link
Application
Fluorescent labeling reagent for trace determination of enzymes.1
Suitable as laser dye
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - 08440 external link
Application
Used as matrix for analysis of monosulfated disaccharides and as a co-matrix with 6-aza-2-thiothymidine for sulfated neutral and sialylated tri-and tetrasaccharides.
Other Notes
Reagent for preparing new fluorogenic substrates for cystine aminopeptidase (and other hydrolases)1,2; used as reference compound in the enzyme assay3
Toronto Research Chemicals - A615375 external link
An Intermediate for the synthesis of Midazolam.

REFERENCES

REFERENCES

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  • • Walser, A., J. Org. Chem., 43, 936 (1978).
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PATENTS

PATENTS

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