2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
Basic information
- CAS
38603-72-4- Standard SMILES
Cc1[nH]cnc1CSCCN.Cl- InChIKey
HPOWDPHMQMGGNW-UHFFFAOYSA-N- Molecular formula
- C7H14ClN3S
- Average molar mass
- 207.73 g/mol
- Monoisotopic mass
- 207.0596963
Names & identifiers
- Preferred name
- 2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
- IUPAC
- 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;hydrochloride
- English name
- 2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethylamine dihydrochloride
- Molecular formula
- C7H15Cl2N3S
- Molecular weight
- 244.1851
Names & synonyms
2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride65197-95-7SMR000046818MLS000083844CHEMBL1587982SCHEMBL10458809SCHEMBL29705122HPOWDPHMQMGGNW-UHFFFAOYSA-N4-methyl-5-[(2-aminoethyl)-thiomethyl]-imidazole hydrochlorideCimetidine impurity JCimetidine Impurity J(EP)Cimetidine EP Impurity J HCl
Show more names
Cimetidine EP Impurity J DiHClCimetidine EP impurity J dihydrochlorideCimetidine Impurity 10（Cimetidine EP Impurity J）(2-([(4-METHYL-1H-IMIDAZOL-5-YL)METHYL]THIO)ETHYL)AMINE 2HCL4-[(2-Aminoethyl)thiomethyl]-5-methylimidazole Dihydrochloride5-[[(2-Aminoethyl)thio]methyl]-4-methylimidazole Dihydrochloride2-[[(4-Methyl-5-imidazolyl)methyl]thio]ethanamine Dihydrochloride
Database identifiers
- CAS
38603-72-4- PubChem CID
- 6603209
- ChEMBL
CHEMBL1587982
Properties
Computed structural properties
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Melting point
- 190 · 190-193 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Hygroscopic
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H
- InChIKey
- VFWUYASTZCOUKN-UHFFFAOYSA-N
- SMILES
- S(CCN)Cc1[nH]cnc1C.Cl.Cl
- CAS DataBase Reference
- 38603 · 38603-72-4
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
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
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methyl-5-[(2-aminoethyl)thiomethyl]imidazole Dihydrochloride (cas# 38603-72-4) is a compound useful in organic synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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