2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
Basic information
- CAS
302326-16-5- Standard SMILES
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccnc1- InChIKey
UKFATYADHHPKQM-UHFFFAOYSA-N- Molecular formula
- C17H17N3O2
- Average molar mass
- 295.34 g/mol
- Monoisotopic mass
- 295.13207679
Names & identifiers
- Preferred name
- 2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- IUPAC
- 2-amino-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-chromene-3-carbonitrile
- English name
- 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C17H17N3O2
- Molecular weight
- 295.34
Names & synonyms
2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile302326-16-52-amino-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-chromene-3-carbonitrile2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrileUKFATYADHHPKQM-UHFFFAOYSA-NCambridge id 5118620STK049903AKOS000532927AKOS016043108NCGC00323957-01ST020829AB00074094-01
Show more names
2-AMINO-7,7-DIMETHYL-5-OXO-4-PYRIDIN-3-YL-5,6,7,8-4H-4H-CHROMENE-3-CARBONITRILE4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-
AB00074094-03AG-205/01872009AK-968/11737002SR-01000408405SR-01000408405-12-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-4h-chromene-3-carbonitrile2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochromene-3-carbonitr ile2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile #
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 89 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 621
Physicochemical properties
- Melting point
- 225 · 225-226 °C(Solv: ethanol (64-17-5))
- Boiling point
- 554.9 · 554.9±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 4.46 · 4.46±0.12(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Compound notes
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