Basic information
- CAS
870693-02-0- Standard SMILES
O=C(O)c1cccnc1Sc1ccc2c(c1)OCCO2- InChIKey
APMUPXDFIZEBRT-UHFFFAOYSA-N- Molecular formula
- C14H11NO4S
- Average molar mass
- 289.31 g/mol
- Monoisotopic mass
- 289.04087901
Names & identifiers
- Preferred name
- 2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid
- IUPAC
- 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid
- English name
- 3-Pyridinecarboxylic acid, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)thio]-
- Molecular formula
- C14H11NO4S
- Molecular weight
- 289.31
Names & synonyms
870693-02-02-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acidMFCD073463362-(2,3-dihydro-1,4-benzodioxin-6-ylthio)nicotinic acidDTXSID201159854HMS1778J11AKOS017270644CS-0234613EN300-14451G58307AB00741980-01Z71179014
Show more names
3-Pyridinecarboxylic acid, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)thio]-
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylicacid2-[(2,3-Dihydro-1,4-benzodioxin-6-yl)sulfanyl]pyridine-3-carboxylic acid2-[(2,3-Dihydro-1,4-benzodioxin-6-yl)thio]-3-pyridinecarboxylic acid
Database identifiers
- CAS
870693-02-0- PubChem CID
- 7130802
- DTXSID
DTXSID201159854
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 94 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Boiling point
- 500.6 · 500.6±50.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 2.75 · 2.75±0.36(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
Chemistry & industry
Suppliers1 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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