Basic information
- CAS
41266-71-1- Standard SMILES
Cc1cc(C)n2c(SCC(=O)O)nnc2n1- InChIKey
OVGCPCFQTVGRJD-UHFFFAOYSA-N- Molecular formula
- C9H10N4O2S
- Average molar mass
- 238.27 g/mol
- Monoisotopic mass
- 238.05244675
Names & identifiers
- Preferred name
- (5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetic acid
- IUPAC
- 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid
- English name
- (5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetic acid
- Molecular formula
- C9H10N4O2S
- Molecular weight
- 238.27
Names & synonyms
41266-71-1(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-acetic acid2-((5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetic acid2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetic acid2-[(5,7-Dimethyl-1,2,4-triazolo[4,3-a]pyrimidin-3-yl)thio]acetic acidF0896-03882-({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetic acid2-(5,7-dimethyl-4-hydro-1,2,4-triazolo[4,5-a]pyrimidin-3-ylthio)acetic acidMFCD01960597OTAVA-BB BB7211810319ChemDiv1_008745
Show more names
IFLAB-BB F0896-0388Acetic acid, 2-[(5,7-dimethyl-1,2,4-triazolo[4,3-a]pyrimidin-3-yl)thio]-
AKOS BC-3014AURORA 23328SCHEMBL5130731HMS611N11DTXSID40351629SMSSF-0062169RBA26671SBB015501
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Melting point
- 183 °C · 183 °C
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 3.01 · 3.01±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Suppliers12 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉华瀚鼎诚新材料科技有限公司18963961905 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
南京新瑞医药科技有限公司19850079587 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
苏州越恒医药科技有限公司15962211760 · [email protected]
长沙福臻生物科技有限公司15111215862 18229892877 · [email protected]
南京贝开思医药科技有限公司+86-13912903754 13912903754 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
河南伊诺凯新材料有限公司15090072163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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