Cromitrile
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Basic information
- CAS
53736-51-9- Standard SMILES
N#Cc1ccc(OCC(O)COc2cccc3oc(-c4nn[nH]n4)cc(=O)c23)cc1- InChIKey
AQMBNKMVOOFSOJ-UHFFFAOYSA-N- Molecular formula
- C20H15N5O5
- Average molar mass
- 405.4 g/mol
- Monoisotopic mass
- 405.1073186
Names & identifiers
- Preferred name
- Cromitrile
- IUPAC
- 4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
- English name
- Cromitrile
- Molecular formula
- C20H15N5O5
- Molecular weight
- 405.36
Names & synonyms
Cromitrile53736-51-9Cromitrile [INN]CromitriloCromitrilum [INN-Latin]CromitrilumCromitrilo [INN-Spanish]W6V355N614UNII-W6V355N6144-(2-Hydroxy-3-((4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-5-yl)oxy)propoxy)benzonitrileCromitrilum (INN-Latin)Cromitrilo (INN-Spanish)
Show more names
Benzonitrile, 4-[2-hydroxy-3-[[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-5-yl]oxy]propoxy]-
1-(4-Cyanophenoxy)-2-hydroxy-3-(2-(5-1H-tetrazolyl)chromon-5-yloxy)propaneBenzonitrile, 4-(2-hydroxy-3-((4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-5-yl)oxy)propoxy)-RefChem:128517(+-)-P-(2-HYDROXY-3-((4-OXO-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-5-YL)OXY)PROPOXY)BENZONITRILEBENZONITRILE, 4-(2-HYDROXY-3-((4-OXO-2-(1H-TETRAZOL-5-YL)-4H-1-BENZOPYRAN-5-YL)OXY)PROPOXY)-, (+-)-4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrileCHEMBL2110795SCHEMBL11475038
Database identifiers
- CAS
53736-51-9- PubChem CID
- 40857
- DTXSID
DTXSID70866357- ChEMBL
CHEMBL2110795- UNII
- W6V355N614
- Nikkaji
- J392.849G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 686
Physicochemical properties
- Boiling point
- 716.5 · 716.5±70.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 5.03 · 5.03±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 V355N614 · W6V355N614
Chemistry & industry
Applications
UsesAntiasthmatic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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