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Basic Information
CAS No.: 13930-31-9
Name: oxetacaine hydrochloride
Molecular Structure:
Molecular Structure of 13930-31-9 (oxetacaine hydrochloride)
Formula: C28H41N3O3•xClH
Molecular Weight: 722.94
Boiling Point: 630.4°C at 760 mmHg
Flash Point: 335.1°C
Hazard Symbols: Moderately toxic by ingestion.
Safety: A poison by intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, HCl, and Cl−.
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Chemistry

Molecule structure of Emoren (CAS NO.13930-31-9) :

IUPAC Name: 2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide hydrochloride 
Molecular Weight: 504.10438 g/mol
Molecular Formula: C28H42ClN3O3 
Boiling Point: 630.4 °C at 760 mmHg
Flash Point: 335.1 °C
Enthalpy of Vaporization: 98.01 kJ/mol
Vapour Pressure: 9.25E-17 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 12
Exact Mass: 503.29147
MonoIsotopic Mass: 503.29147
Topological Polar Surface Area: 64.1
Heavy Atom Count: 35
Complexity: 585
Canonical SMILES: CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2.Cl
InChI: InChI=1S/C28H41N3O3.ClH/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24;/h7-16,32H,17-22H2,1-6H3;1H
InChIKey: AFFQPCNKJKMLTE-UHFFFAOYSA-N
EINECS of Emoren (CAS NO.13930-31-9) : 237-698-3

Toxicity Data With Reference

1.    

orl-rat LD50:675 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
2.    

ipr-rat LD50:36,219 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
3.    

scu-rat LD50:>1347 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
4.    

ivn-rat LD50:1400 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
5.    

ims-rat LD50:541 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
6.    

orl-mus LD50:431 mg/kg

     PSEBAA    Proceedings of the Society for Experimental Biology and Medicine. 109 (1962),664.
7.    

ipr-mus LD50:32,670 µg/kg

     PSEBAA    Proceedings of the Society for Experimental Biology and Medicine. 109 (1962),664.
8.    

scu-mus LD50:89 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
9.    

ivn-mus LD50:3881 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.
10.    

ivn-rbt LD50:582 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 5 (1963),184.

Safety Profile

A poison by intraperitoneal, intravenous, and subcutaneous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, HCl, and Cl−.

Specification

 Emoren (CAS NO.13930-31-9) is also called 2,2'-((2-Hydroxyethyl)imino)bis(N-(alpha,alpha-dimethylphenethyl)-N-
methylacetamide) HCl ; N-Methyl-N-phenyl-tert-butylacetamido-beta-hydroxyethylamine hydrochloride ; Oxetacaine hydrochloride ; Oxethazaine HCl ; Oxethazaine hydrochloride ; Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(alpha,alpha-
dimethylphenethyl)-N-methyl-, hydrochloride .