Cimetidine sulfoxide
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Basic information
- CAS
151258-41-2- Standard SMILES
CN=C(NC#N)NCCS(=O)Cc1nc[nH]c1C- InChIKey
HOJLJLYVNQFCRE-UHFFFAOYSA-N- Molecular formula
- C10H16N6OS
- Average molar mass
- 268.34 g/mol
- Monoisotopic mass
- 268.11063033
Overview
Cimetidine S-oxide is a sulfoxide. It is functionally related to a cimetidine.
Names & identifiers
- Preferred name
- Cimetidine sulfoxide
- IUPAC
- 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
- English name
- CIMETIDINE SULPHOXIDE DIHYDROCHLORIDE
- Molecular formula
- C10H16N6OS
- Molecular weight
- 268.34
Names & synonyms
Cimetidine sulfoxide54237-72-8H6V3T9UG74SKF-92452RefChem:5771421-cyano-2-methyl-3-(2-(((4-methyl-1H-imidazol-5-yl)methyl)sulfinyl)ethyl)guanidineGuanidine, N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)sulfinyl)ethyl)-cimetidine S-oxideCimetidine EP Impurity E1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine1-Cyano-3-methyl-2-(2-(((4-methyl-1H-imidazol-5-yl)methyl)sulfinyl)ethyl)guanidineCIMETIDINE SULPHOXIDE DIHYDROCHLORIDE
Show more names
Cimetidine impurity ECimetidine sulphoxide(+/-)-Cimetidine S-oxideCimetidine Impurity E(EP)2-Cyano-1-methyl-3-[2-[[(5-methyl-1Cimetidine Hydrochloride Impurity E
Cimetidine sulfoxide, (+)-(-)-Cimetidine S-oxideCimetidine sulfoxide, (-)-2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl}ethyl)guanidine2-Cyano-1-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl]-ethyl]guanidineCimetidine EP Impurity E;Cimetidine Sulfoxide151258-41-2151258-42-3
Database identifiers
- CAS
151258-41-2、151258-42-3、54237-72-8- PubChem CID
- 62949
- DTXSID
DTXSID50969219- ChEMBL
CHEMBL3544520- ChEBI
CHEBI:30731- UNII
- H6V3T9UG74
- EC Number
- 641-511-4
- Nikkaji
- J362.854J
Properties
Computed structural propertiesFilling in
- XLogP
- -1.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Melting point
- 180 °C · >180°C (dec.)
- Boiling point
- 594.8 · 594.8±60.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 13.38 · 13.38±0.10(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical
- InChI
- 1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
- InChIKey
- HOJLJLYVNQFCRE-UHFFFAOYSA-N
- SMILES
- [S](=O)(CCN\C(=N/C)\NC#N)Cc1nc[nH]c1C
- FDA UNII
- 6 V3T9UG74 · H6V3T9UG74
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H351 (50%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesCarc. 2 (50%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Applications
UsesCimetidine Sulfoxide is a metabolite of the H2-receptor antagonist Cimetidine (C441650). Cimetidine Sulfoxide is detected in the blood and urine of patients with kidney diseases.
UsesCimetidine Sulfoxide (Cimetidine EP Impurity E) is a metabolite of the H2-receptor antagonist Cimetidine (C441650). Cimetidine Sulfoxide is detected in the blood and urine of patients with kidney diseases.
Additional notes
DefinitionChEBI: Cimetidine S-oxide is a sulfoxide. It is functionally related to a cimetidine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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