8-Thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5,10,12-pentaen-3-one
Basic information
- CAS
18774-49-7- Standard SMILES
O=c1[nH]cnc2sc3ccccc3c12- InChIKey
UELJJSQADCDBMU-UHFFFAOYSA-N- Molecular formula
- C10H6N2OS
- Average molar mass
- 202.23 g/mol
- Monoisotopic mass
- 202.02008399
Names & identifiers
- Preferred name
- 8-Thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5,10,12-pentaen-3-one
- IUPAC
- 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- benzo[4,5]thieno[2,3-d]pyriMidin-4-ol
- Molecular formula
- C10H6N2OS
- Molecular weight
- 202.23
Names & synonyms
18774-49-78-Thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5,10,12-pentaen-3-one8-Thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5,10,12-pentaen-3-oneRefChem:548460869-214-7Benzo[4,5]thieno[2,3-d]pyrimidin-4-olBENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE3H-[1]benzothiolo[2,3-d]pyrimidin-4-oneMFCD004565558-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),5,9,11-pentaen-3-one[1]benzothieno[2,3-d]pyrimidin-4-ol[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one
Show more names
[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
SCHEMBL2689332SCHEMBL5317694SCHEMBL12903904UELJJSQADCDBMU-UHFFFAOYSA-NTAA77449AKOS027330744EBC-244025benzothieno[2,3-d]pyrimidin-4(1h)-one
Database identifiers
- CAS
18774-49-7- PubChem CID
- 3969835
- EC Number
- 869-214-7
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Melting point
- 258 · 258-260 °C(Solv: ethanol (64-17-5))
- Boiling point
- 422.5 · 422.5±37.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 1.32 · 1.32±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-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
- H315-H319-H335-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…