Ranitidine S-oxide
Basic information
- CAS
73851-70-4- Standard SMILES
CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(CN(C)C)o1- InChIKey
SKHXRNHSZTXSLP-UHFFFAOYSA-N- Molecular formula
- C13H22N4O4S
- Average molar mass
- 330.41 g/mol
- Monoisotopic mass
- 330.13617637
Overview
urinary metabolite of ranitidine; structure given in first source
Names & identifiers
- Preferred name
- Ranitidine S-oxide
- IUPAC
- 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
- English name
- RANITIDINE IMPURITY C
- Molecular formula
- C13H22N4O4S
- Molecular weight
- 330.4
Names & synonyms
73851-70-4Ranitidine-S-oxideTK8SB999BQDTXSID90891464CHEBI:83497RefChem:875122DTXCID901030576Ranitidine S-oxideN-(2-(((5-((Dimethylamino)methyl)furan-2-yl)methyl)sulfinyl)ethyl)-N'-methyl-2-nitroethene-1,1-diamineRanitidine SulphoxideRANITIDINE IMPURITY CN-[2-[[[5-[(Dimethylamino)methyl]furan-2-yl]methyl]sulphinyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine (Ranitidine Sulphoxide)
Show more names
Randitidine EP IMP CRanitidine EP Impurity CRanitidine Impurity C (EP)Ranitidine Related CoMpound CRanitidine impurity C (PhEur)Ranitidine Impurity suspect-CUSP Ranitidine Related Compound C
UNII-TK8SB999BQSCHEMBL9051396AKOS0302429241-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamineNS00000375Ranitidine EP Impurity C (Ranitidine S-Oxide)Q27156880RANITIDINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Melting point
- 64 · 64-67°C
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Light Yellow to Dark Yellow
- BRN
- 8395257 · 8395257
- Stability
- Very Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
- InChIKey
- SKHXRNHSZTXSLP-UHFFFAOYSA-N
- SMILES
- C(NCCS(CC1=CC=C(CN(C)C)O1)=O)(NC)=C[N+]([O-])=O
- FDA UNII
- 8 SB999BQ · TK8SB999BQ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
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
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P319, P321, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]sulfinyl]ethyl]-N'-methyl-2-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1 (97.5%)
Safety data
- wgk
- 3
- hs_code
- 2932190002
- risk_code
- 37-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H317-H334-H335
- Hazard Classifications
Chemistry & industry
Applications
UsesRanitidine S-Oxide (Ranitidine EP Impurity C) is a metabolite of Ranitidine (R120000).
Additional notes
DefinitionChEBI: Ranitidine-S-oxide is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide.
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Compound notes
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