Basic information
- CAS
872714-69-7- Standard SMILES
O=Cc1cc2c(cn1)OCS2- InChIKey
VTWJKEZCXALLKM-UHFFFAOYSA-N- Molecular formula
- C7H5NO2S
- Average molar mass
- 167.19 g/mol
- Monoisotopic mass
- 167.0040994
Names & identifiers
- Preferred name
- [1,3]Oxathiolo[5,4-c]pyridine-6-carbaldehyde
- IUPAC
- [1,3]oxathiolo[5,4-c]pyridine-6-carbaldehyde
- English name
- [1,3]Oxathiolo[5,4-c]pyridine-6-carbaldehyde
- Molecular formula
- C7H5NO2S
- Molecular weight
- 167.19
Names & synonyms
[1,3]Oxathiolo[5,4-c]pyridine-6-carbaldehyde872714-69-72H-[1,3]Oxathiolo[5,4-c]pyridine-6-carbaldehydeSCHEMBL586277DTXSID80731365VTWJKEZCXALLKM-UHFFFAOYSA-NDB-345005CS-0456765[1,3]Oxathiolo[5,4-c]pyridine-6-carboxaldehyde
Database identifiers
- CAS
872714-69-7- PubChem CID
- 59254367
- DTXSID
DTXSID80731365- Nikkaji
- J2.877.124J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 64.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 108 · 108-110 °C
- Boiling point
- 316.5 · 316.5±42.0 °C(Predicted)
- Density
- 1.467 · 1.467±0.06 g/cm3(Predicted)
- pka
- 2.96 · 2.96±0.20(Predicted)
Chemistry & industry
Suppliers3 total
武汉翱飞科技有限公司15841022315 · [email protected]
上海相辉医药科技有限公司[email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
17 records
Compound notes
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