alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneacetonitrile
Basic information
- CAS
6293-01-2- Standard SMILES
CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1- InChIKey
WDEAKMXEZRUYOK-UHFFFAOYSA-N- Molecular formula
- C19H22N2
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.17829871
Names & identifiers
- Preferred name
- alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneacetonitrile
- IUPAC
- 4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile
- English name
- Iso Methadone
- Molecular formula
- C19H22N2
- Molecular weight
- 278.4
Names & synonyms
6293-01-2IsodidiavaloTuso-BlandinNSC-9993XUT061I23E2,2-Diphenyl-3-methyl-4-(dimethylamino)butyronitrile(3RS)-4-(Dimethylamino)-3-methyl-2,2-diphenylbutanenitrileBenzeneacetonitrile, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-RefChem:555168alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneacetonitrile4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrileNSC9993
Show more names
Methadone Related Compound CMethadone USP Related Compound CMethadone Hydrochloride Impurity C(3RS)-4-(Dimethylamino)-3-methyl-2,Methadone Hydrochloride EP Impurity C4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile(WXC07037)
Iso Methadone NitrileIsodidiavalo, (+/-)-MFCD01821315BENZENEACETONITRILE, A-[2-(DIMETHYLAMINO)-1-METHYLETHYL]-A-PHENYL-Iso Methadone Nitrile (1.0mg/ml in Acetonitrile)(3RS)-4-(dimethylamino)-3-methyl-2,2- diphenylbutanenitrileMethadone Impurity CNCIOpen2_007516
Database identifiers
- CAS
6293-01-2- PubChem CID
- 44861
- DTXSID
DTXSID60903583- ChEMBL
CHEMBL1987399- UNII
- XUT061I23E
- EC Number
- 613-110-4
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 66 · 66-67 °C
- Boiling point
- 142 · 142-148 °C(Press: 0.1-0.15 Torr)
- Density
- 1.032 · 1.032±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8.87 · 8.87±0.28(Predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 61 I23E · XUT061I23E
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H331
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P301+P316, P304+P340, P316, P321, P330, 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 CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H331
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesAn intermediate of Isomethadone (Isoamidone).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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