Basic information
- CAS
877825-70-2- Standard SMILES
Cc1ccc(-c2csc3ncn(CCC(=O)O)c(=O)c23)cc1- InChIKey
ZNIUIFMPYBUPGR-UHFFFAOYSA-N- Molecular formula
- C16H14N2O3S
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.07251349
Names & identifiers
- Preferred name
- 3-[5-(4-methylphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid
- IUPAC
- 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
Names & synonyms
877825-70-23-[5-(4-methylphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid3-(5-(4-methylphenyl)-4-oxo-3H,4H-thieno(2,3-d)pyrimidin-3-yl)propanoic acidRefChem:493598101-499-93-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]propanoic acid3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acidCKB82570AKOS033544119EN300-23906G31831Z166645984
Show more names
3-[5-(4-methylphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoicacid
Database identifiers
- CAS
877825-70-2- PubChem CID
- 9106535
- EC Number
- 101-499-9
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 474
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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