Basic information
- CAS
733030-80-3- Standard SMILES
CCOC(=O)c1sc2nc(C(C)Cl)[nH]c(=O)c2c1C- InChIKey
CDMCPVASTXPGJI-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2O3S
- Average molar mass
- 300.76 g/mol
- Monoisotopic mass
- 300.0335411
Names & identifiers
- Preferred name
- ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Names & synonyms
733030-80-3ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylateethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylateethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylateAKOS022289850CS-0220895EN300-07814G35990SR-01000049286SR-01000049286-1Z55995761ethyl2-(1-chloroethyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
Database identifiers
- CAS
733030-80-3- PubChem CID
- 3865645
- EC Number
- 113-069-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 429
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, 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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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