5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
Basic information
- CAS
17537-76-7- Standard SMILES
COc1ccc(-c2csc3nc[nH]c(=O)c23)cc1- InChIKey
VCWRNMKIIYUFIP-UHFFFAOYSA-N- Molecular formula
- C13H10N2O2S
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.04629874
Names & identifiers
- Preferred name
- 5-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
- English name
- 5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C13H10N2O2S
- Molecular weight
- 258.3
Names & synonyms
17537-76-75-(4-methoxyphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one5-(4-methoxyphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-oneRefChem:530437819-903-35-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one5-(4-methoxyphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-oneCBMicro_036118Cambridge id 5895295MLS000715780SCHEMBL2251842
Show more names
Thieno[2,3-d]pyrimidin-4(1H)-one, 5-(4-methoxyphenyl)-
CHEMBL1369654HMS2656J14SAA53776SBB015181STL039877AKOS000676108AKOS005693798CCG-125277
Database identifiers
- CAS
17537-76-7- PubChem CID
- 727650
- ChEMBL
CHEMBL1369654- EC Number
- 819-903-3
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Boiling point
- 487.9 · 487.9±40.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 9.58 · 9.58±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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