Basic information
- CAS
87-01-4- Standard SMILES
Cc1cc(=O)oc2cc(N(C)C)ccc12- InChIKey
GZEYLLPOQRZUDF-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Overview
structure in first source; potassium channel antagonist
Names & identifiers
- Preferred name
- Damc
- IUPAC
- 7-(dimethylamino)-4-methylchromen-2-one
- English name
- 7-Dimethylamino-4-methylcoumarin
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
87-01-47-Dimethylamino-4-methylcoumarinDAMC4-Methyl-7-dimethylaminocoumarin7-(dimethylamino)-4-methylchromen-2-oneTOS1492Q9OMAM-C-7RefChem:5463207-(Dimethylamino)-4-methylcoumarinCoumarin 3117-(Dimethylamino)-4-methyl-2H-chromen-2-one2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-methyl-
Show more names
fba52Coumarin 461Calcofluor White LD7-dimethylamino-4-methyl-coumari
7-dimethylamino-4-methylcoumarineMFCD00006862FBA 52Coumarin, 7-(dimethylamino)-4-methyl-fluorescent brightener 1304-Methyl-7-(dimethylamino)coumarin7-(Dimethylamino)-4-methyl-2-benzopyroneDTXSID6041422
Database identifiers
- CAS
87-01-4- PubChem CID
- 6867
- DTXSID
DTXSID6041422- ChEMBL
CHEMBL3186529- UNII
- TOS1492Q9O
- EC Number
- 201-717-3
- Nikkaji
- J48.492J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 296
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Collision Cross Section141.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6041422]
Physicochemical properties
- Melting point
- 144 · 144-146°C
- Boiling point
- 341.55 °C · 341.55°C (rough estimate)
- Density
- 1.1255 · 1.1255 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1.91 · 1.91±0.20(Predicted)
- color
- White to Light yellow to Green
- InChI
- InChI=1S/C12H13NO2/c1-8-6-12(14)15-11-7-9(13(2)3)4-5-10(8)11/h4-7H,1-3H3
- InChIKey
- GZEYLLPOQRZUDF-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.8% (6 of 47) of reports.
Danger
H315 (87.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (87.2%)
Safety data
- tsca
- TSCA listed
- rtecs
- GN6650000
- hs_code
- 2932.20.4500
- Toxicity
- LD50 oral in mouse: 3890mg/kg
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-36/37/39-36-26
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-methyl-: ACTIVE
Applications
DescriptionCoumarin 461 is a remarkable bioactive compound that serves as an indispensable pharmaceutical agent for the amelioration of diverse ailments. With its exceptional anti-coagulant characteristics, it stands as a prominent intervention in the arena of thrombosis and embolism prevention and therapy. By impeding the biosynthesis of vitamin K-dependent coagulation factors, Coumarin 461 demonstrates its utmost efficacy in the intricate management of clot-related disorders.
Uses7-(Dimethylamino)-4-methylcoumarin is a coumarin. 7-(Dimethylamino)-4-methylcoumarin can be used in study coumarin fluorescent brightener solution[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers60 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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