Basic information
- CAS
75621-68-0- Standard SMILES
COC(=O)CSc1n[nH]c(=O)[nH]c1=O- InChIKey
VRFCSDSVVDDINV-UHFFFAOYSA-N- Molecular formula
- C6H7N3O4S
- Average molar mass
- 217.21 g/mol
- Monoisotopic mass
- 217.01572689
Names & identifiers
- Preferred name
- Methyl [(3,5-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]acetate
- IUPAC
- methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
- English name
- Aceticacid, 2-[(2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazin-6-yl)thio]-, methyl ester
- Molecular formula
- C6H7N3O4S
- Molecular weight
- 217.2
Names & synonyms
75621-68-0STK857596methyl [(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetatemethyl [(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetateMETHYL ((3,5-DIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZIN-6-YL)THIO)ACETATENSC307180DTXSID00316830methyl [(3,5-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]acetateAKOS000656297AKOS005632130CCG-104528NSC-307180
Show more names
ST070651DS-009682AG-664/01325060methyl 2-(3,5-dioxo-2H,4H-1,2,4-triazin-6-ylthio)acetatemethyl 2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)acetateACETICACID, 2-[(2,3,4,5-TETRAHYDRO-3,5-DIOXO-1,2,4-TRIAZIN-6-YL)THIO]-, METHYL ESTER
Database identifiers
- CAS
75621-68-0- PubChem CID
- 328545
- DTXSID
DTXSID00316830- EC Number
- 114-985-0
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 6 · 6+-.0.40(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers5 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SYNTHENTA PVT LTD[email protected]
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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