(2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide
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Basic information
- CAS
58473-74-8- Standard SMILES
CCNC(=O)/C=C/c1cccc(Br)c1- InChIKey
LDCXGZCEMNMWIL-VOTSOKGWSA-N- Molecular formula
- C11H12BrNO
- Average molar mass
- 254.12 g/mol
- Monoisotopic mass
- 253.0102261
Overview
Cinromide is a secondary carboxamide and a member of cinnamamides.
Names & identifiers
- Preferred name
- (2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide
- IUPAC
- (E)-3-(3-bromophenyl)-N-ethylprop-2-enamide
- English name
- TRANS-3-BROMO-N-ETHYLCINNAMAMIDE
- Molecular formula
- C11H12BrNO
- Molecular weight
- 254.12
Names & synonyms
CINROMIDE58473-74-8CinromidaCinromidumDTXSID7046417(2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide3-Bromo-N-ethylcinnamide69449-19-0NSC-335304M197KE7A5NDTXCID5026417(2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide
Show more names
D03513Cinromide (usan/inn)LABOTEST-BB LT00453193Cinromide, 10 mM in DMSOm-Bromo-N-ethylcinnamamidetrans-m-Bromo-N-ethylcinnamamide3-(3-Bromophenyl)-N-ethylacrylamide
3-BROMO-N-ETHYLCINNAMAMIDE, TRANS3-(3-Bromophenyl)-N-ethyl-2-propenamideRefChem:577243trans-3-Bromo-N-ethylcinnamamideVumide(E)-m-Bromo-N-ethylcinnamamide(E)-3-(3-Bromophenyl)-N-ethylacrylamide(E)-3-(3-bromophenyl)-N-ethylprop-2-enamide
Database identifiers
- CAS
58473-74-8、69449-19-0- PubChem CID
- 688145
- DTXSID
DTXSID7046417- ChEMBL
CHEMBL93233- ChEBI
CHEBI:135038
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 89 · 89-91 °C(lit.)
- Boiling point
- 417.5 · 417.5±45.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.59 · 14.59±0.46(Predicted)
- color
- Pale Beige
- Merck
- 13 · 13,2334
- InChI
- InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+
- InChIKey
- LDCXGZCEMNMWIL-VOTSOKGWSA-N
- SMILES
- C(NCC)(=O)/C=C/C1=CC=CC(Br)=C1
- FDA UNII
- 197 KE7A5N · M197KE7A5N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 2
- rtecs
- UC6314000
- Toxicity
- LD50 in mice (mg/kg): 660 ±28 i.p.; 2277 ±250 orally (Soroko)
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesCinromide is an anticonvulsant.
Usesbone resorption inhibitor, farnesyldiphosphate synthetase inhibitor, antimetastatic
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Cinromide is a member of cinnamamides and a secondary carboxamide.
Suppliers
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Related reactions
2 records
Compound notes
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