ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
Basic information
- CAS
107752-96-5- Standard SMILES
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1- InChIKey
CSIJOBHECKZUDJ-UHFFFAOYSA-N- Molecular formula
- C20H22BrNO4
- Average molar mass
- 420.3 g/mol
- Monoisotopic mass
- 419.07322
Names & identifiers
- Preferred name
- ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
- English name
- ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
- Molecular formula
- C20H22BrNO4
- Molecular weight
- 420.3
Names & synonyms
ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylateMFCD00486640STK032704AKOS000603506AKOS022081347107752-96-5ST028544ZINC000000626071ZINC000000626072SR-01000357153SR-01000357153-1CCOC(=O)C1=C(N)OC2=C(C1c1ccc(cc1)Br)C(=O)CC(C2)(C)C
Show more names
4H-1-Benzopyran-3-carboxylic acid, 2-amino-4-(4-bromophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-, ethyl ester
CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)Br)C(=O)CC(C2)(C)C)NETHYL2AMINO4(4BROMOPHENYL)77DIMETHYL5OXO4H678TRIHYDROCHROMENE3CARBOXYLATEethyl2amino4(4bromophenyl)77dimethyl5oxo5678tetrahydro4Hchromene3carboxylateETHYL2AMINO4(4BROMOPHENYL)77DIMETHYL5OXO68DIHYDRO4HCHROMENE3CARBOXYLATEethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3 -carboxylate
Database identifiers
- CAS
107752-96-5- PubChem CID
- 3134467
- EC Number
- 151-397-3
- Nikkaji
- J1.648.707D
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 671
Physicochemical properties
- Melting point
- 159 · 159-163 °C(Solv: ethanol (64-17-5))
- Boiling point
- 550.8 · 550.8±50.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.49 · 3.49±0.60(Predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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