Basic information
- CAS
74470-32-9- Standard SMILES
COC(=O)c1ccc[nH]c1=S- InChIKey
BQQXUGGTSVMBLL-UHFFFAOYSA-N- Molecular formula
- C7H7NO2S
- Average molar mass
- 169.2 g/mol
- Monoisotopic mass
- 169.01974964
Names & identifiers
- Preferred name
- Methyl 2-sulfanylidene-1,2-dihydropyridine-3-carboxylate
- IUPAC
- methyl 2-sulfanylidene-1H-pyridine-3-carboxylate
- English name
- 3-Pyridinecarboxylic acid, 1,2-dihydro-2-thioxo-, Methyl ester
- Molecular formula
- C7H7NO2S
- Molecular weight
- 169.2
Names & synonyms
methyl 2-sulfanylidene-1,2-dihydropyridine-3-carboxylateRefChem:814611837-150-974470-32-92-Mercapto-nicotinic acid methyl esterMethyl 2-Mercaptonicotinatemethyl 2-sulfanylidene-1H-pyridine-3-carboxylatemethyl 2-thioxo-1,2-dihydropyridine-3-carboxylate3-Pyridinecarboxylic acid, 1,2-dihydro-2-thioxo-, methyl estermethyl 2-sulfanylnicotinatemethyl 2-sulfanylpyridine-3-carboxylateSCHEMBL1340967
Show more names
DTXSID70354643BQQXUGGTSVMBLL-UHFFFAOYSA-NHMS1681H162-mercaptonicotinic acid methylesterZCA47032SBB073627STK552611AKOS000564665
Database identifiers
- CAS
74470-32-9- PubChem CID
- 777944
- DTXSID
DTXSID70354643- EC Number
- 837-150-9
- Nikkaji
- J1.614.784B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 204 °C · 204 °C
- Boiling point
- 265.8 · 265.8±50.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 8.62 · 8.62±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H302-H315
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- HS Code
- 2934999090 · 2934999090
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H335-H302-H315
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers5 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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