1,4-Dihydro-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
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Basic information
- CAS
439693-47-7- Standard SMILES
O=C(O)c1cc2c(=O)nc[nH]c2s1- InChIKey
VMQOKBQPYZLGEX-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3S
- Average molar mass
- 196.19 g/mol
- Monoisotopic mass
- 195.99426317
Names & identifiers
- Preferred name
- 1,4-Dihydro-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
- IUPAC
- 4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
- English name
- 3-d]pyriMidine-6-carboxylic acid
- Molecular formula
- C7H4N2O3S
- Molecular weight
- 196.18
Names & synonyms
439693-47-71,4-Dihydro-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid4-Oxo-1,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid4-oxo-1H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acidMFCD19439693CS-0110099D76975F6173844-dihydro-4-oxothieno[23-d]pyriMidine-6-carboxylic acidThieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4-dihydro-4-oxo-
Database identifiers
- CAS
439693-47-7- PubChem CID
- 71307787
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Boiling point
- 511.1 · 511.1±60.0 °C(Predicted)
- Density
- 1.88 · 1.88±0.1 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.20(Predicted)
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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