3-(dimethylamino)hexahydro-2H-azepin-2-one
Basic information
- CAS
70394-23-9- Standard SMILES
CN(C)C1CCCCNC1=O- InChIKey
CFZGIDYCUWFUJR-UHFFFAOYSA-N- Molecular formula
- C8H16N2O
- Average molar mass
- 156.23 g/mol
- Monoisotopic mass
- 156.12626314
Overview
from the highland species Astragalus cryptanthus Wedd; structure in first source
Names & identifiers
- Preferred name
- 3-(dimethylamino)hexahydro-2H-azepin-2-one
- IUPAC
- 3-(dimethylamino)azepan-2-one
- English name
- 3-(dimethylamino)hexahydro-2H-azepin-2-one
- Molecular formula
- C8H16N2O
- Molecular weight
- 156.23
Names & synonyms
70394-23-92H-Azepin-2-one, 3-(dimethylamino)hexahydro-3-(Dimethylamino)hexahydro-2H-azepin-2-oneDTXSID90887701RefChem:90103DTXCID001026988274-592-63-(dimethylamino)azepan-2-oneEINECS 274-592-6dimethylamino caprolactam88764-67-43-Dimethylamino-azepan-2-one
Show more names
L-(-)-α-Dimethylamino-ε-caprolactamD-(+)-α-Dimethylamino-ε-caprolactam3-(Dimethylamino)hexahydro-1H-azepin-2-one
SCHEMBL30333573-(Dimethylamino)-2-azepanone #NS000615363-Dimethylamino-azepan-2-on (.alpha.,.epsilon.-dimethylaminocaprolactam)
Database identifiers
- CAS
70394-23-9- PubChem CID
- 112206
- DTXSID
DTXSID90887701- EC Number
- 274-592-6
- Nikkaji
- J24.598D、J267.421A、J267.422J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Boiling point
- 307 · 307.0±35.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- pka
- 16.06 · 16.06±0.40(Predicted)
- EPA Substance Registry System
- 2 H-Azepin-2-one, · 2H-Azepin-2-one, 3-(dimethylamino)hexahydro- (70394-23-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-Azepin-2-one, 3-(dimethylamino)hexahydro-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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