Basic information
- CAS
380191-48-0- Standard SMILES
CC1CCc2c(sc3nc(CCC(=O)O)[nH]c(=O)c23)C1- InChIKey
VDFFHFONVBJIEH-UHFFFAOYSA-N- Molecular formula
- C14H16N2O3S
- Average molar mass
- 292.36 g/mol
- Monoisotopic mass
- 292.08816355
Names & identifiers
- Preferred name
- 3-{11-Methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
- IUPAC
- 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid
- English name
- 3-(7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)PROPANOIC ACID
- Molecular formula
- C14H16N2O3S
- Molecular weight
- 292.35
Names & synonyms
380191-48-03-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid3-(11-methyl-3-oxo-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-5-yl)propanoic acidRefChem:489649820-241-23-(7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid3-(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic Acid3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acidMFCD02720756AKOS008967154SY148258EN300-12331
Show more names
1,4,5,6,7,8-Hexahydro-7-methyl-4-oxo[1]benzothieno[2,3-d]pyrimidine-2-propanoic acid1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-[1]Benzothieno[2,3-d]pyrimidin-2-propanoic acid[1]Benzothieno[2,3-d]pyrimidine-2-propanoic acid, 1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-
G19998Z568135973-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}propanoicacid3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 465
Physicochemical properties
- Boiling point
- 561.3 · 561.3±60.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 4.13 · 4.13±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H315-H335
- 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)
Aggregated GHS information provided per 2 reports by companies from 2 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-H319-H315-H335
- 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
Suppliers4 total
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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