5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one

Substructure search Find similar structures

Basic information

CAS: 18593-44-7
Standard SMILES: Cc1sc2nc[nH]c(=O)c2c1C
InChIKey: QAFMGDDXMIKGEY-UHFFFAOYSA-N
Molecular formula: C8H8N2OS
Average molar mass: 180.23 g/mol
Monoisotopic mass: 180.03573406

Names & identifiers

Preferred name: 5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
IUPAC: 5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
English name: 5,6-Dimethylthieno[2,3-d]pyrimidin-4(3H)-one
Molecular formula: C8H8N2OS
Molecular weight: 180.23

Names & synonyms

5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-oneRefChem:528111817-994-45,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one18593-44-75,6-Dimethyl-3H-thieno[2,3-d]pyrimidin-4-oneMFCD004636225,6-dimethylthieno[2,3-d]pyrimidin-4-ol5,6-dimethylthieno[2,3-d]pyrimidin-4-oneCHEMBL2029510thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl-

Show more names

ST 059935AKOS 91440AKOS B020883AURORA 20179BUTTPARK 37\11-55ART-CHEM-BB B020883OTAVA-BB BB0127460562

F0745-09035,6-dimethyl-3-hydrothiopheno[2,3-d]pyrimidin-4-oneTimtec-Bb Sbb009541NSC717525AKOS MSC-0512SCHEMBL2997197SCHEMBL6004291SCHEMBL6642198

Database identifiers

CAS: 18593-44-7
PubChem CID: 403053
DTXSID: DTXSID60328030
ChEMBL: CHEMBL2029510
EC Number: 817-994-4

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 269 · 269-270℃ (ethanol )
storage temp.: 2 · 2-8°C(protect from light)
form: solid
Appearance: Yellow to brown Solid
InChI: 1S/C8H8N2OS/c1-4-5(2)12-8-6(4)7(11)9-3-10-8/h3H,1-2H3,(H,9,10,11)
InChIKey: QAFMGDDXMIKGEY-UHFFFAOYSA-N
SMILES: [s]1c2nc[nH][c](c2c(c1C)C)=O
Comptox DTXSID: 60328030 · DTXSID60328030
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22-20/21/22

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 · 4 items

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

hs_code: 2933599090
risk_code: 22-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 3/7-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Downstream products

5,6-Dimethylthieno[2,3-d]pyrimidine-4(3H)-thione

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…