2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
Basic information
- CAS
18593-45-8- Standard SMILES
Cc1nc2sc(C)c(C)c2c(=O)[nH]1- InChIKey
ONHXPYXOJCRCBR-UHFFFAOYSA-N- Molecular formula
- C9H10N2OS
- Average molar mass
- 194.26 g/mol
- Monoisotopic mass
- 194.05138412
Names & identifiers
- Preferred name
- 2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
- IUPAC
- 2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
- English name
- 2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C9H10N2OS
- Molecular weight
- 194.25
Names & synonyms
2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one18593-45-82,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-oneRefChem:444018809-167-12,5,6-Trimethylthieno[2,3-d]pyrimidin-4(3H)-one2,5,6-Trimethyl-3H-thieno[2,3-d]pyrimidin-4-oneMFCD004575182,5,6-trimethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-oneSMR000063027MLS000057984CHEMBL1505668
Show more names
Thieno[2,3-d]pyrimidin-4(1H)-one, 2,5,6-trimethyl-
SCHEMBL12102045SCHEMBL16298727HMS2377E13TAA59345SBB078113AKOS001058649CS-0235854ST50209060
Database identifiers
- CAS
18593-45-8- PubChem CID
- 857577
- ChEMBL
CHEMBL1505668- EC Number
- 809-167-1
- Nikkaji
- J2.715.588J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 266 °C · 266 °C
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 11.62 · 11.62±0.20(Predicted)
- form
- solid
- InChI
- 1S/C9H10N2OS/c1-4-5(2)13-9-7(4)8(12)10-6(3)11-9/h1-3H3,(H,10,11,12)
- InChIKey
- ONHXPYXOJCRCBR-UHFFFAOYSA-N
- SMILES
- O=C1C2=C(SC(C)=C2C)N=C(C)N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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