Basic information
- CAS
313362-12-8- Standard SMILES
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2- InChIKey
AHLVDXKMGRWENF-VAWYXSNFSA-N- Molecular formula
- C28H28N2O
- Average molar mass
- 408.5 g/mol
- Monoisotopic mass
- 408.22016352
Names & identifiers
- Preferred name
- (2E)-1-(1-adamantyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-2-propen-1-one
- IUPAC
- (E)-1-(1-adamantyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
- English name
- (2E)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)prop-2-en-1-one
- Molecular formula
- C28H28N2O
- Molecular weight
- 408.54
Names & synonyms
(2E)-1-(1-adamantyl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-2-propen-1-one313362-12-8STK065955AKOS005177455(2E)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)prop-2-en-1-one(E)-1-((3r,5r,7r)-adamantan-1-yl)-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-en-1-one1-(1-ADAMANTYL)-3-(1,3-DIPHENYL-1H-PYRAZOL-4-YL)-2-PROPEN-1-ONE2-Propen-1-one, 3-(1,3-diphenyl-1H-pyrazol-4-yl)-1-tricyclo[3.3.1.13,7]dec-1-yl-
Database identifiers
- CAS
313362-12-8- PubChem CID
- 5901596
- EC Number
- 132-297-9
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 646
Physicochemical properties
- Boiling point
- 604.424 · 604.424±43.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.238 · 1.238±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.56 · -0.560±0.10(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, P273, 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%)
Chemistry & industry
Suppliers3 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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