Basic information
- CAS
134616-73-2- Standard SMILES
Cc1cc(=O)[nH]c(SCC(=O)O)c1C#N- InChIKey
DEWBOXOLIKKUKF-UHFFFAOYSA-N- Molecular formula
- C9H8N2O3S
- Average molar mass
- 224.24 g/mol
- Monoisotopic mass
- 224.0255633
Names & identifiers
- Preferred name
- 2-[(3-Cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl]acetic acid
- IUPAC
- 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
- English name
- (3-Cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)thio]acetic acid
- Molecular formula
- C9H8N2O3S
- Molecular weight
- 224.24
Names & synonyms
2-[(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl]acetic acid2-((3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)sulfanyl)acetic acidRefChem:448143830-141-0134616-73-2(3-CYANO-4-METHYL-6-OXO-1,6-DIHYDROPYRIDIN-2-YL)THIO]ACETIC ACID(3-CYANO-4-METHYL-6-OXO-1,6-DIHYDROPYRIDIN-2-YL)THIO]ACETICACID[(3-cyano-4-methyl-6-oxo-1,6-dihydropyridin-2-yl)thio]acetic acid[(3-cyano-4-methyl-6-oxo-1,6-dihydro-2-pyridinyl)sulfanyl]acetic acidSMR000145176MLS000551250CHEMBL1901450
Show more names
2-((3-cyano-6-hydroxy-4-methylpyridin-2-yl)thio)acetic acidAcetic acid, 2-[(3-cyano-1,6-dihydro-4-methyl-6-oxo-2-pyridinyl)thio]-
SCHEMBL23183510HMS2153G16HMS3319K20AKOS001081731AKOS022127953EBC-612493CS-0223853ST50994471
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Melting point
- 185 · 185-187 °C(Solv: ethanol (64-17-5))
- Boiling point
- 452 · 452.0±45.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 3.83 · 3.83±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H312-H315-H335-H319-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H332-H312-H315-H335-H319-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers2 total
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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