Basic information
- CAS
450394-89-5- Standard SMILES
Cc1sc2ncn(CCC(=O)O)c(=O)c2c1C- InChIKey
KQLWZQHFEVJYSV-UHFFFAOYSA-N- Molecular formula
- C11H12N2O3S
- Average molar mass
- 252.29 g/mol
- Monoisotopic mass
- 252.05686342
Names & identifiers
- Preferred name
- 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid
- IUPAC
- 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acid
- English name
- 3-(5,6-Dimethyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid
- Molecular formula
- C11H12N2O3S
- Molecular weight
- 252.29
Names & synonyms
450394-89-53-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid3-(5,6-Dimethyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-propionic acid3-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acidMFCD029606133-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoic acidF3250-05903-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}propanoic acidMLS0000691083-(5,6-dimethyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl)propanoic acidBAS 04801556Oprea1_249317
Show more names
AKOS BBS-00002643TIMTEC-BB SBB011965Thieno[2,3-d]pyrimidine-3(4H)-propanoic acid, 5,6-dimethyl-4-oxo-
CHEMBL1875980HMS2291F15SMSSF-0055565ATA39489SBB011965STK392441AKOS000137593SMR000012933
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Boiling point
- 511.7 · 511.7±60.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 4.32 · 4.32±0.10(Predicted)
- form
- solid
- InChI
- 1S/C11H12N2O3S/c1-6-7(2)17-10-9(6)11(16)13(5-12-10)4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
- InChIKey
- KQLWZQHFEVJYSV-UHFFFAOYSA-N
- SMILES
- O=C1C2=C(SC(C)=C2C)N=CN1CCC(O)=O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
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
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…