Basic information
- CAS
145231-45-4- Standard SMILES
NC(=NCc1ccc(Cl)cc1)SCCCc1cnc[nH]1- InChIKey
UCAIEVHKDLMIFL-UHFFFAOYSA-N- Molecular formula
- C14H17ClN4S
- Average molar mass
- 308.8 g/mol
- Monoisotopic mass
- 308.0862454
Overview
Clobenpropit is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It is a member of imidazoles, an organochlorine compound and an imidothiocarbamic ester. It is a conjugate base of a clobenpropit(2+).
Names & identifiers
- Preferred name
- Clobenpropit
- IUPAC
- 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
- English name
- Clobenpropit dihydrobromide
- Molecular formula
- C14H17ClN4S
- Molecular weight
- 308.83
Names & synonyms
clobenpropit145231-45-4Vuf-9153Vuf 9153S-(3-(4(5)-Imidazolyl))propyl-N-(4-chlorobenzyl)isothioureaRKU631JF4HCHEBI:64177DTXSID3043738Carbamimidothioic acid, ((4-chlorophenyl)methyl)-, 3-(1H-imidazol-4-yl)propyl ester3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioateN'-((4-chlorophenyl)methyl)-1-(3-(3H-imidazol-4-yl)propylsulfanyl)methanimidamideN'-[(4-chlorophenyl)methyl]-1-[3-(3H-imidazol-4-yl)propylsulfanyl]methanimidamide
Show more names
CS-683Clobenpropit 2HBrClobenpropit dihydroVUF 9153 DIHYDROBROMIDEClobenpropit dihydrobromideClobenpropit dihydrobromide solidClobenpropit dihydrobromide, 95%minN-(4-CHLOROBENZYL)-S-[3-(4(5)-IMIDAZOLYL)PROPYL]ISOTHIOUREA
RefChem:127006DTXCID1023738Carbamimidothioic acid, N-[(4-chlorophenyl)methyl]-, 3-(1H-imidazol-5-yl)propyl esterCarbamimidothioic acid,N-[(4-chlorophenyl)methyl]-, 3-(1H-imidazol-5-yl)propyl esterMFCD004676553-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate3-(1H-Imidazol-5-yl)propyl 4-chlorobenzylcarbamimidothioate3-(1H-Imidazol-5-yl)propyl (4-chlorobenzyl)carbamimidothioate
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Boiling point
- 525.3 · 525.3±60.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: >20 mg/mL
- pka
- 14.55 · 14.55±0.10(Predicted)
- form
- solid
- color
- white
- Water Solubility
- 2 O: · H2O: >20mg/mLethanol: 3.30mg/mLDMSO: >30mg/mL
- InChI
- 1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H
- InChIKey
- JIJQPEZAVLJZBO-UHFFFAOYSA-N
- SMILES
- Br[H].Br[H].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 631 JF4H · RKU631JF4H
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that selectively bind to but do not activate HISTAMINE H3 RECEPTORS. They have been used to correct SLEEP WAKE DISORDERS and MEMORY DISORDERS.
Applications
UsesClobenpropit Dihydrobromide and it’s analogues functions as potent histamine H3 antagonist.
Suppliers27 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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