Basic information
- CAS
25459-12-5- Standard SMILES
CCS(=O)(=O)CCn1cc([N+](=O)[O-])nc1C- InChIKey
GHJQUSZGINOURI-UHFFFAOYSA-N- Molecular formula
- C8H13N3O4S
- Average molar mass
- 247.27 g/mol
- Monoisotopic mass
- 247.06267708
Names & identifiers
- Preferred name
- 1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-4-nitro-
- IUPAC
- 1-(2-ethylsulfonylethyl)-2-methyl-4-nitroimidazole
- English name
- TINIDAZOLE RELATED COMPOUND B (20 MG) (1-(2-ETHYL-SULFONYLETHYL)-2-METHYL-4-NITROIMIDAZOLE)
- Molecular formula
- C8H13N3O4S
- Molecular weight
- 247.27
Names & synonyms
25459-12-5Tinidazole EP Impurity B1-(2-(Ethylsulfonyl)ethyl)-2-methyl-4-nitro-1H-imidazole1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-4-nitro-1-(2-ethylsulfonylethyl)-2-methyl-4-nitroimidazoleIsotinidazole4-Nitro-5-desnitro TinidazoleOTU3H1J2L21-[2-(ethylsulfonyl)ethyl]-2-methyl-4-nitro-1H-imidazoleTinidazole Impurity BTinidazole impurity B CRSUNII-OTU3H1J2L2
Show more names
TINIDAZOLE EP IMP BTinidazole impurity 03Tinidazole Impurity 21Tinidazole Related CoMpound BTinidazole USP Related Compound BTinidazole EP Impurity B (USP RC B)Tinidazole Related Compound B (R07290)Tinidazole Impurity 2（Tinidazole EP Impurity B）
Oprea1_106915SCHEMBL28879382DTXSID201801311-[2-(ethanesulfonyl)ethyl]-2-methyl-4-nitro-1H-imidazoleISOTINIDAZOLE [USP IMPURITY]AKOS022124900TINIDAZOLE IMPURITY B [EP IMPURITY]1-(2-ethylsulfonyl-ethyl)-2-methyl-nitroimidazole
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Melting point
- 136 · 136-139 °C
- Boiling point
- 528.4 · 528.4±30.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly)
- pka
- 0.78 · 0.78±0.60(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
- InChIKey
- GHJQUSZGINOURI-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(CC[n]1c(nc(c1)[N+](=O)[O-])C)CC
- FDA UNII
- 3 H1J2L2 · OTU3H1J2L2
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933290000 · 2933290000
- Storage Class
- 11 · 11 - Combustible Solids
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
Warning
H312+H332 (100%): Harmful in contact with skin or if inhaled [Warning Acute toxicity, dermal; acute toxicity, inhalation]
P203, P261, P271, P280, P302+P352, P304+P340, P317, P318, P321, P362+P364, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933290000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-Nitro-5-desnitro Tinidazole (Tinidazole EP Impurity B) is an impurity in the synthesis of Tinidazole (T443900), antiprotozoal (Trichomonas, Giardia); antiamebic; antibacterial.
Suppliers32 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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