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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
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. |
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.
(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 .