Basic information
- CAS
24483-78-1- Standard SMILES
c1ccc2c(c1)CCCCN2CC1=NCCN1- InChIKey
TZYNTOLBNMSWOH-UHFFFAOYSA-N- Molecular formula
- C14H19N3
- Average molar mass
- 229.32 g/mol
- Monoisotopic mass
- 229.15789762
Overview
Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)
Names & identifiers
- Preferred name
- 1H-1-Benzazepine, 2,3,4,5-tetrahydro-1-(2-imidazolin-2-yl)methyl-
- IUPAC
- 1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
- English name
- 1-(2-Imidazolin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
- Molecular formula
- C14H19N3
- Molecular weight
- 229.32
Names & synonyms
2-Nitromethylene-1,2,4,5-tetrahydro-3(3H)-benzazepine24483-78-11H-1-Benzazepine, 2,3,4,5-tetrahydro-1-(2-imidazolin-2-yl)methyl-DTXSID40179249RefChem:1057763DTXCID20101740BRN 06637401H-1-Benzazepine, 1-(2-imidazolin-2-yl)methyl-2,3,4,5-tetrahydro-5-25-09-00367 (Beilstein Handbook Reference)1-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1-benzazepineNS001255691-(2-Imidazolin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
Show more names
1H-1-Benzazepine, 1-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-
Database identifiers
- CAS
24483-78-1- PubChem CID
- 90522
- DTXSID
DTXSID40179249
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 27.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 440.7 · 440.7±28.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 10 · 10.00±0.40(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.
Toxicology
Health EffectsNitromethylenes are neurotoxic. (T10)
Toxicity SummaryActs as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Uses & manufacturing
UsesNitromethylenes are used as pesticides. (T10)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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