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34866-46-1

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Basic Information
CAS No.: 34866-46-1
Name: [5-[2-[(tert-butyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]uronium chloride
Molecular Structure:
Molecular Structure of 34866-46-1 ([5-[2-[(tert-butyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]uronium chloride)
Formula: C13H21 N3 O3 . Cl H
Molecular Weight: 303.83
Synonyms: Urea,[5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]-,monohydrochloride (9CI); Bronsecur; Carbuterol hydrochloride; Pirem; SKF 40383;SKF 40383A
Density: g/cm3
Melting Point: 205-207° (dec)
Boiling Point: 447.4°Cat760mmHg
Flash Point: 224.4°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also AMINES.
PSA: 108.60000
LogP: 3.08400
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Chemistry

Molecular Structure of (5-(2-(t-Butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea hydrochloride (CAS NO. 34866-46-1):


IUPAC Name: [5-[2-(tert-Butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea hydrochloride 
Molecular Formula: C13H22ClN3O3
Molecular Weight: 303.785080 g/mol
H-Bond Donor: 6
H-Bond Acceptor: 4
Canonical SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O.Cl
InChI: InChI=1S/C13H21N3O3.ClH/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19;/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19);1H
InChIKey: QHWYYBXPBFQGNI-UHFFFAOYSA-N
Flash Point: 224.4 °C
Enthalpy of Vaporization: 74.37 kJ/mol
Boiling Point: 447.4 °C at 760 mmHg
Vapour Pressure: 8.68E-09 mmHg at 25 °C
EINECS of (5-(2-(t-Butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea hydrochloride (CAS NO. 34866-46-1): 252-255-4

Toxicity Data With Reference

1.    

ivn-rat LD50:87 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 189 (1974),167.
2.    

orl-mus LD50:3543 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 189 (1974),167.
3.    

ivn-mus LD50:37 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 189 (1974),167.
4.    

scu-gpg LD50:473 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 189 (1974),167.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also AMINES.

Specification

  (5-(2-(t-Butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea hydrochloride with cas registry number of 34866-46-1 is also known as Carbuterol hydrochloride ; Carbuterol hydrochloride [USAN] ; Bronsecur ; CCRIS 1087 ; Carbuterol HCl ; Phenol, 4-(2-tert-butylamino-1-hydroxy)ethyl-2-ureido-, hydrochloride ; SK&F 40383 ; SKF 40383 ; UNII-G8F3U654FU ; Urea, (5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-, monohydrochloride ; Urea, 1-(5-((2'-t-butylamino-1'-hydroxy)ethyl)-2-hydroxyphenyl)-, hydrochloride ; (5-(2-((tert-Butyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)uronium chloride ; (5-(2-(tert-Butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea monohydrochloride .