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Basic Information
CAS No.: 31031-74-0
Name: Aklonin
Molecular Structure:
Molecular Structure of 31031-74-0 (Aklonin)
Formula: C13H19 N O2 . Cl H
Molecular Weight: 257.76
Synonyms: Benzeneaceticacid, a-amino-, 3-methylbutyl ester,hydrochloride (9CI); Benzeneacetic acid, a-amino-, 3-methylbutyl ester, hydrochloride, (?à)-; Aklonin; Aklonine;Phenamacide hydrochloride
Density: g/cm3
Melting Point: 154°
Boiling Point: 302.9°Cat760mmHg
Flash Point: 157.9°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
PSA: 52.32000
LogP: 3.77800
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Chemistry

Empirical Formula of Phenamacide hydrochloride (CAS NO.31031-74-0): C13H20ClNO2
Molecular Weight: 257.7564 g/mol
Flash Point: 157.9 °C
Enthalpy of Vaporization: 54.32 kJ/mol
Boiling Point: 302.9 °C at 760 mmHg
Vapour Pressure: 0.00096 mmHg at 25 °C
Structure of Phenamacide hydrochloride (CAS NO.31031-74-0):
                        
IUPAC Name: [2-(3-Methylbutoxy)-2-oxo-1-phenylethyl]azanium chloride
Canonical SMILES: CC(C)CCOC(=O)C(C1=CC=CC=C1)[NH3+].[Cl-]
InChI: InChI=1S/C13H19NO2.ClH/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3;1H
InChIKey: PPBQUBHHPSGLBN-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:2600 mg/kg

     PHARAT    Pharmazie. 33 (1978),749.
2.    

ipr-mus LD50:415 mg/kg

     PHARAT    Pharmazie. 30 (1975),765.
3.    

ivn-mus LD50:77 mg/kg

     PHARAT    Pharmazie. 33 (1978),749.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition Phenamacide hydrochloride (CAS NO.31031-74-0) emits very toxic fumes of Cl− and NOx.

Specification

 Phenamacide hydrochloride , its cas register number is 31031-74-0. It also can be called 2-Phenylglycine isopentyl ester hydrochloride ; Phenylaminoacetic acid isoamyl ester hydrochloride ; and Isopentyl 2-phenylglycinate hydrochloride .