Basic information
- CAS
52334-40-4- Standard SMILES
N#Cc1ccccc1-c1nc2ncccc2o1- InChIKey
KKCBDNQVZSPIJD-UHFFFAOYSA-N- Molecular formula
- C13H7N3O
- Average molar mass
- 221.21 g/mol
- Monoisotopic mass
- 221.05891184
Names & identifiers
- Preferred name
- Benzonitrile, o-(2-oxazolo(4,5-b)pyridinyl)-
- IUPAC
- 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzonitrile
- English name
- 2-(Oxazolo[4,5-b]pyridine-2-yl)benzonitrile
- Molecular formula
- C13H7N3O
- Molecular weight
- 221.21
Names & synonyms
52334-40-4BRN 0530312o-(2-Oxazolo(4,5-b)pyridinyl)benzonitrileBENZONITRILE, o-(2-OXAZOLO(4,5-b)PYRIDINYL)-DTXSID00200361RefChem:328096DTXCID001228522-(Oxazolo[4,5-b]pyridin-2-yl)benzonitrile2-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzonitrileI-19CHEMBL3244979SCHEMBL11640732
Show more names
o-(Oxazolo[4,5-b]pyridin-2-yl)benzonitrileBenzonitrile, 2-oxazolo[4,5-b]pyridin-2-yl-2-(Oxazolo[4,5-b]pyridine-2-yl)benzonitrile
KKCBDNQVZSPIJD-UHFFFAOYSA-NDA-257492-(2-cyanophenyl)oxazolo[4,5-b]pyridine
Database identifiers
- CAS
52334-40-4- PubChem CID
- 40322
- DTXSID
DTXSID00200361- ChEMBL
CHEMBL3244979- Nikkaji
- J87.871E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 166 · 166-167 °C
- Boiling point
- 392.5 · 392.5±22.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -1.01 · -1.01±0.50(Predicted)
Chemistry & industry
Suppliers2 total
上海书亚医药科技有限公司400-685-9117 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
Related reactions
3 records
Compound notes
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