Basic information
- CAS
304-84-7- Standard SMILES
CCN(CC)C(=O)c1ccc(O)c(OC)c1- InChIKey
BQJODPIMMWWMFC-UHFFFAOYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Names & identifiers
- Preferred name
- Ethamivan
- IUPAC
- N,N-diethyl-4-hydroxy-3-methoxybenzamide
- English name
- ETHAMIVAN
- Molecular formula
- C12H17NO3
- Molecular weight
- 223.27
Names & synonyms
ETHAMIVANEtamivan304-84-7VandidEmivanEtamivanumN,N-DiethylvanillamideN,N-Diethyl-4-hydroxy-3-methoxybenzamideBenzamide, N,N-diethyl-4-hydroxy-3-methoxy-NSC-406087ClairvanDTXSID3023007
Show more names
RomecorSevanilSevinalSimaronCorivanil
M44O63YPV9CHEBI:92675NSC406087DTXCID103007RefChem:591359R07AB04206-157-3Vanillic acid diethylamide
Database identifiers
- CAS
304-84-7- PubChem CID
- 9363
- DTXSID
DTXSID3023007- ChEMBL
CHEMBL1229908- ChEBI
CHEBI:92675- UNII
- M44O63YPV9
- EC Number
- 206-157-3
- Nikkaji
- J5.492E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
Solubility>33.5 [ug/mL] (The mean of the results at pH 7.4)
Melting Point95-95.5
Kovats Retention Index
1930；1865.1；1885；1894；1930
1885.6
Collision Cross Section
148.53 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；163.49 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；142.74 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
149 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 96 · 96-97 °C
- Boiling point
- 364.56 °C · 364.56°C (rough estimate)
- Density
- 1.1223 · 1.1223 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- pka
- 8.73 · 8.73±0.20(Predicted)
- form
- A solid
- color
- White to off-white
- Merck
- 13 · 13,3756
- CAS DataBase Reference
- 304 · 304-84-7
- FDA UNII
- 44 O63YPV9 · M44O63YPV9
- ATC code
- 7 AB04 · R07AB04
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 36 · 36/37/39-45
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5250000 · YW5250000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Toxicity
- 50 i.p · LD50 i.p. in rats: 28 mg/kg (Caujolle)
Safety & regulation
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)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- rtecs
- YW5250000
- ridadr
- UN 2811 6.1/PG 3
- Toxicity
- LD50 i.p. in rats: 28 mg/kg (Caujolle)
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system；R07 - Other respiratory system products；R07A - Other respiratory system products；R07AB - Respiratory stimulants；R07AB04 - Etamivan
QR - Respiratory system；QR07 - Other respiratory system products；QR07A - Other respiratory system products；QR07AB - Respiratory stimulants；QR07AB04 - Etamivan
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
Usesantihypertensive, vasoconstrictor
UsesVanillic acid diethylamide is a central nervous system and respiratory stimulant.
Upstream & downstream products
Upstream raw materials
Suppliers25 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海珞珐生化科技有限公司021-51111890 15317326293 · [email protected]
深圳纽柯尔化学技术有限公司13612807752 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Musechem+1-800-259-7612 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
ChemeGen 中国18818260767 · [email protected]
重庆卡兰医药有限公司[email protected]
奥默生物技术（上海）有限公司19821158099 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
上海皓元医药股份有限公司021-58950125 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
Additional notes
DefinitionChEBI: Etamivan is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.
Related reactions
11 records
Compound notes
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