Emedastine
Emedastine structure
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Common Name | Emedastine | ||
|---|---|---|---|---|
| CAS Number | 87233-61-2 | Molecular Weight | 302.414 | |
| Density | 1.2±0.1 g/cm3 | Boiling Point | 446.6±55.0 °C at 760 mmHg | |
| Molecular Formula | C17H26N4O | Melting Point | 148-151ºC | |
| MSDS | N/A | Flash Point | 223.9±31.5 °C | |
Use of EmedastineEmedastine is an orally active, selective and high affinity histamine H1 receptor antagonist with a Ki value of 1.3 nM. Emedastine is a benzimidazole derivative with potent antiallergic properties and used for allergic rhinitis, allergic skin diseases and allergic conjunctivitis[1][2][3]. |
Summary: Emedastine (CAS 87233-61-2) is an orally active, selective, and high-affinity histamine H1 receptor antagonist with a Ki value of 1.3 nM. Molecular formula: C17H26N4O, molecular weight: 302.414. It appears as a powder, with a melting point of 148-151ºC and a density of 1.2±0.1 g/cm3. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | emedastine |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Emedastine is an orally active, selective and high affinity histamine H1 receptor antagonist with a Ki value of 1.3 nM. Emedastine is a benzimidazole derivative with potent antiallergic properties and used for allergic rhinitis, allergic skin diseases and allergic conjunctivitis[1][2][3]. |
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| Related Catalog | |
| Target |
H1 Receptor:1.3 nM (Ki) H2 Receptor:49067 nM (Ki) H3 Receptor:12430 nM (Ki) |
| In Vitro | Emedastine inhibits histamine H2 receptor (Ki=49067 nM) and histamine H3 receptor (Ki=12430 nM)[1]. High concentrations of Emedastine (1 and 10 ng/ml) significantly inhibits type 1 collagen production in normal human dermal fibroblasts[2]. Emedastine (1, 10, 100, 1000 nM) at concentrations of ≥ 10 nM inhibits CC chemokine-elicited eosinophil migration[2]. |
| In Vivo | Emedastine (0.03, 0.1, 0.3 mg/kg; orally; pretreatment of 30 min) significantly suppresses histamine-induced scratching with 0.1 and 0.3 mg/kg but not 0.03 mg/kg[3]. Pretreatment with Emedastine (0.03, 0.1, 0.3 mg/kg; orally) significantly inhibits the scratching induced by substance P and leukotriene B[3]. Emedastine (0.3 mg/kg, p.o.) produces significant inhibition of passive peritoneal anaphylaxis in guinea-pigs[2]. Emedastine inhibits histamine-induced contractions of isolated ileum (IC50=6.1 nM)[2]. Animal Model: Male ICR mice 5-6 weeks of age[3] Dosage: 0.03, 0.1, 0.3 mg/kg Administration: Orally; 30 min before pruritogen injection Result: Significantly suppressed histamine-induced scratching with pretreatment of 0.1 and 0.3 mg/kg. |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.2±0.1 g/cm3 |
|---|---|
| Boiling Point | 446.6±55.0 °C at 760 mmHg |
| Melting Point | 148-151ºC |
| Molecular Formula | C17H26N4O |
| Molecular Weight | 302.414 |
| Flash Point | 223.9±31.5 °C |
| Exact Mass | 302.210663 |
| PSA | 33.53000 |
| LogP | 3.02 |
| Vapour Pressure | 0.0±1.1 mmHg at 25°C |
| Index of Refraction | 1.595 |
| InChIKey | KBUZBQVCBVDWKX-UHFFFAOYSA-N |
| SMILES | CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 |
| Storage condition | -20℃ |
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| HS Code | 2933990090 |
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This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~80%
Emedastine CAS#:87233-61-2 |
| Literature: Iemura; Kawashima; Fukuda; Ito; Tsukamoto Journal of Medicinal Chemistry, 1986 , vol. 29, # 7 p. 1178 - 1183 |
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Emedastine CAS#:87233-61-2 |
| Literature: Journal of Medicinal Chemistry, , vol. 29, # 7 p. 1178 - 1183 |
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Emedastine CAS#:87233-61-2 |
| Literature: Journal of Medicinal Chemistry, , vol. 29, # 7 p. 1178 - 1183 |
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~%
Emedastine CAS#:87233-61-2 |
| Literature: Journal of Medicinal Chemistry, , vol. 29, # 7 p. 1178 - 1183 |
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~%
Emedastine CAS#:87233-61-2 |
| Literature: Journal of Medicinal Chemistry, , vol. 29, # 7 p. 1178 - 1183 |
![2-CHLORO-1-(2-ETHOXYETHYL)-1H-BENZO[D]IMIDAZOLE structure](https://image.chemsrc.com/caspic/243/87233-54-3.png)
![1-(2-ETHOXYETHYL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE structure](https://image.chemsrc.com/caspic/227/101953-61-1.png)
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 6 | |
|---|---|
| DownStream 0 | |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2933990090 |
|---|---|
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| Emedastine |
| 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzo[d]imidazole |
| Emadine |
| Emedastina [INN-Spanish] |
| AL 3432A |
| Emedastina |
| 1-methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazol-2-yl)[1,4]diazepane |
| 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole |
| 1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole |
| emedastinum [INN_la] |
| Rapimine |
| 1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-1H-benzimidazole |
| 1-[2-(Ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole |
| Emedastine [INN] |
| Emedastinum |
| UNII-9J1H7Y9OJV |
| MFCD00865647 |
| Emedastinum [INN-Latin] |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the CAS number of emedastine? |
| A: CAS number of emedastine is 87233-61-2. |
| Q: What is the SMILES notation of emedastine? |
| A: SMILES notation of emedastine is CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21. |
| Q: What is the LogP of emedastine? |
| A: LogP of emedastine is 3.02. |
| Q: What are the storage conditions for emedastine? |
| A: Storage conditions for emedastine: -20℃. |
| Q: What is the polar surface area (PSA) of emedastine? |
| A: Polar surface area (PSA) of emedastine is 33.53000. |
| Q: What are the upstream materials of emedastine? |
| A: Related upstream materials(CAS) of emedastine: 4318-37-0;87233-54-3;88-73-3;95893-88-2;95893-89-3;101953-61-1. |
| Q: What is the boiling point of emedastine? |
| A: Boiling point of emedastine is 446.6±55.0 °C at 760 mmHg. |
| Q: What is the English name of emedastine? |
| A: The English name of emedastine is emedastine. |
| Q: What is the molecular weight of emedastine? |
| A: Molecular weight of emedastine is 302.414. |
| Q: What is the melting point of emedastine? |
| A: Melting point of emedastine is 148-151ºC. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |