Basic information
- CAS
19819-15-9- Standard SMILES
Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3- InChIKey
ULEHMWWQIZHLHN-UHFFFAOYSA-N- Molecular formula
- C11H12N2OS
- Average molar mass
- 220.29 g/mol
- Monoisotopic mass
- 220.067034
Names & identifiers
- Preferred name
- 5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
- IUPAC
- 2-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C11H12N2OS
- Molecular weight
- 220.29
Names & synonyms
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one5-methyl-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-oneRefChem:537225895-598-019819-15-92-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol2-Methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneNSC153330MFCD00454938MLS0007661772-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Show more names
2-METHYL-5,6,7,8-TETRAHYDRO-3H-BENZO(4,5)THIENO(2,3-D)PYRIMIDIN-4-ONE
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl-NSC-1533302-Methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ol[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl-[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-methyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one2-methyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-oneCBMicro_004985
Database identifiers
- CAS
19819-15-9- PubChem CID
- 209395
- DTXSID
DTXSID10173537- ChEMBL
CHEMBL1569893- EC Number
- 895-598-0
- Nikkaji
- J2.447.169A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 285 °C · 285 °C
- Boiling point
- 435.6 · 435.6±55.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.44 · 2.44±0.20(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
10 records
Compound notes
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