2-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
Basic information
- CAS
1251121-37-5- Standard SMILES
O=C(O)COCc1nc2sccc2c(=O)[nH]1- InChIKey
XZKLVPLZYLRSEP-UHFFFAOYSA-N- Molecular formula
- C9H8N2O4S
- Average molar mass
- 240.24 g/mol
- Monoisotopic mass
- 240.02047791
Names & identifiers
- Preferred name
- 2-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
- IUPAC
- 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid
Names & synonyms
1251121-37-52-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid2-((4-Oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methoxy)acetic acidAKOS010582763
Database identifiers
- CAS
1251121-37-5- PubChem CID
- 61328113
- EC Number
- 179-776-9
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 344
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%)
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Compound notes
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