Basic information
- CAS
85951-65-1- Standard SMILES
CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1- InChIKey
QIIKEXXYYPDZHL-UHFFFAOYSA-N- Molecular formula
- C23H28N4OS
- Average molar mass
- 408.6 g/mol
- Monoisotopic mass
- 408.1983827
Overview
site directed alkylating agent; selective agonist for mu receptors
Names & identifiers
- Preferred name
- 2-(4-Ethoxybenzyl)-1-diethylaminoethyl-5-isothiocyanatobenzimidazole
- IUPAC
- 2-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanatobenzimidazol-1-yl]-N,N-diethylethanamine
- English name
- 2-[(4-Ethoxyphenyl)methyl]-N,N-diethyl-5-isothiocyano-1H-benzimidazole-1-ethanamine
- Molecular formula
- C23H28N4OS
- Molecular weight
- 408.56
Names & synonyms
85951-65-12-(4-Ethoxybenzyl)-1-diethylaminoethyl-5-isothiocyanatobenzimidazoleDTXSID30235282RefChem:84393DTXCID30157773CHEMBL388322-[2-[(4-ethoxyphenyl)methyl]-5-isothiocyanatobenzimidazol-1-yl]-N,N-diethylethanamineTocris-0516SCHEMBL1239483QIIKEXXYYPDZHL-UHFFFAOYSA-NBDBM50027085NCGC00024630-01
Show more names
Etonitazenyl isothicyanateETONITAZENYL ISOTHIOCYANATEBenzimidazole isothiocyanate, Etonitazenyl isothiocyanateBIT(BEZIMIDAZOLE ISOTHIOCYANATE, ETONITA ZENYLISOTHIOCYANATE)2-[(4-Ethoxyphenyl)methyl]-N,N-diethyl-5-isothiocyano-1H-benzimidazole-1-ethanamine2-[(4-Ethoxyphenyl)methyl]-N,N-diethyl-5-isothiocyanato-1H-benzimidazole-1-ethanamine1H-Benzimidazole-1-ethanamine, 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-5-isothiocyanato-
NCGC00024630-02SR-01000597710SR-01000597710-1{2-[2-(4-Ethoxy-benzyl)-5-isothiocyanato-benzoimidazol-1-yl]-ethyl}-diethyl-amine1H-Benzimidazol-1-ethanamine, 2-((4-ethoxyphenyl)methyl)-N,N-diethyl-5-isothiocyanato-2-{2-[(4-Ethoxyphenyl)methyl]-5-isothiocyanato-1H-1,3-benzimidazol-1-yl}-N,N-diethylethan-1-amine
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Melting point
- 64 · 64-66 °C
- Boiling point
- 595 · 595.0±45.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 9.93 · 9.93±0.25(Predicted)
- form
- solid
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- WGK Germany
- 3 · 3
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
- wgk
- 3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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