3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
Basic information
- CAS
439138-78-0- Standard SMILES
Cc1c(C(=O)O)sc2ncn(C)c(=O)c12- InChIKey
UXEKRAQXZUUDCB-UHFFFAOYSA-N- Molecular formula
- C9H8N2O3S
- Average molar mass
- 224.24 g/mol
- Monoisotopic mass
- 224.0255633
Names & identifiers
- Preferred name
- 3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
- IUPAC
- 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
- English name
- 3,5-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
- Molecular formula
- C9H8N2O3S
- Molecular weight
- 224.24
Names & synonyms
3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid3,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acidRefChem:486998826-169-8439138-78-03,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acidMFCD02928670CHEMBL15780723,5-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]-pyrimidine-6-carboxylic acid3,5-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acidMLS000068855
Show more names
AKOS BB612AKOS BBR-004426CHEMBRDG-BB 9064730OTAVA-BB 7015170011OTAVA-BB BB70151700113,4-Dihydro-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acidThieno[2,3-d]pyrimidine-6-carboxylic acid, 3,4-dihydro-3,5-dimethyl-4-oxo-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid(SALTDATA: FREE)
3,5-dimethyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylic acidTimTec1_007962DTXSID20349605HMS1556J20HMS2379K12PSA13878BDBM50162498EBC-04123
Database identifiers
- CAS
439138-78-0- PubChem CID
- 655202
- DTXSID
DTXSID20349605- ChEMBL
CHEMBL1578072- EC Number
- 826-169-8
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Boiling point
- 484.8 · 484.8±55.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.7 · 3.70±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- HazardClass
- IRRITANT
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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