[2-(3-Methylbutoxy)-2-oxo-1-phenylethyl]azanium;chloride
Basic information
- CAS
31031-74-0- Standard SMILES
CC(C)CCOC(=O)C([NH3+])c1ccccc1.[Cl-]- InChIKey
PPBQUBHHPSGLBN-UHFFFAOYSA-N- Molecular formula
- C13H20ClNO2
- Average molar mass
- 257.75 g/mol
- Monoisotopic mass
- 257.1182566
Overview
See also: Phenamacide hydrochloride (preferred).
Names & identifiers
- Preferred name
- [2-(3-Methylbutoxy)-2-oxo-1-phenylethyl]azanium;chloride
- IUPAC
- [2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azanium chloride
- English name
- Aklonin
- Molecular formula
- C13H20ClNO2
- Molecular weight
- 257.76
Names & synonyms
D08345[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azanium;chlorideAkloninAklonineAklonin [German]Aklonin【antispasmodic】Aklonin【antispasmolytic】Phenamacide hydrochloride2-Phenylglycine isopentyl ester hydrochloride3-methylbutyl amino(phenyl)acetate hydrochloride(2-isoamoxy-2-keto-1-phenyl-ethyl)ammonium chloride(2-isopentyloxy-2-oxo-1-phenylethyl)ammonium chloride
Database identifiers
- CAS
31031-74-0- PubChem CID
- 35718
Properties
Computed structural properties
- Topological polar surface area
- 53.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 154 ° · 154°
- FDA UNII
- 6 X7522VT4B · 6X7522VT4B
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 2600 mg/kg PHARAT 33,749,78
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
- Toxicity
- LD50 orl-mus: 2600 mg/kg PHARAT 33,749,78
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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