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Tulobuterol hydrochloride
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Name

Tulobuterol hydrochloride

 EINECS 634-677-4
CAS No. 56776-01-3 Density 1.098 g/cm3
PSA 32.26000 LogP 3.95440
Solubility Soluble in methanol or water. Melting Point 163oC
Formula C12H19Cl2NO Boiling Point 338.2 °C at 760 mmHg
Molecular Weight 264.195 Flash Point 158.3 °C
Transport Information N/A Appearance Appearance White crystalline powder
Safety Risk Codes 22
Molecular Structure Molecular Structure of 56776-01-3 (Tulobuterol hydrochloride) Hazard Symbols HarmfulXn
Synonyms

Benzenemethanol,2-chloro-a-[[(1,1-dimethylethyl)amino]methyl]-,hydrochloride (9CI);Atenos;Berachin;Brelomax;Bremax;C 78;Chlibamol;Hokunalin;Lobuterol;Respacal;

Article Data 1

Tulobuterol hydrochloride Specification

The IUPAC name of alpha-(tert-Butylamino)methyl-2-chloro-benzyl alcohol hydrochloride is 2-(tert-butylamino)-1-(2-chlorophenyl)ethanol hydrochloride. With the CAS registry number 56776-01-3, it is also named as Tulobuterol hydrochloride. The product's category is Active Pharmaceutical Ingredients. It is highly toxic. When heated to decomposition it emits very toxic fumes of Cl− and NOx. So the storage environment should be well- ventilated, low-temperature and dry. Keep this chemical separate from raw materials of food.

The other characteristics of alpha-(tert-Butylamino)methyl-2-chloro-benzyl alcohol hydrochloride can be summarized as: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 11.98; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 158.3 °C; (13)Enthalpy of Vaporization: 61.38 kJ/mol; (14)Boiling Point: 338.2 °C at 760 mmHg; (15)Vapour Pressure: 3.9E-05 mmHg at 25°C; (16)Rotatable Bond Count: 4; (17)Exact Mass: 263.08437; (18)MonoIsotopic Mass: 263.08437; (19)Topological Polar Surface Area: 32.3; (20)Heavy Atom Count: 16; (21)Complexity: 191.

People can use the following data to convert to the molecule structure.
1. SMILES:[Cl-].Clc1ccccc1C(O)C[NH2+]C(C)(C)C
2. InChI:InChI=1/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H
3. InChIKey:RSLNRVYIRDVHLY-UHFFFAOYAD

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 45mg/kg (45mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
dog LD50 oral 300mg/kg (300mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: NAUSEA OR VOMITING		 Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1439, 1977.
dog LD50 subcutaneous 150mg/kg (150mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
mouse LD50 intraperitoneal 76mg/kg (76mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
mouse LD50 intravenous 40mg/kg (40mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
mouse LD50 oral 243mg/kg (243mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
mouse LD50 subcutaneous 121mg/kg (121mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 12, Pg. 933, 1981.
rabbit LD50 intravenous 20mg/kg (20mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: EXCITEMENT		 Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1439, 1977.
rabbit LD50 oral 525mg/kg (525mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
rabbit LD50 subcutaneous 164mg/kg (164mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
rat LD50 intraperitoneal 104mg/kg (104mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS		 Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.
rat LD50 intravenous 42mg/kg (42mg/kg) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA

LIVER: OTHER CHANGES		 Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 1107, 1981.
rat LD50 oral 560mg/kg (560mg/kg)   Drugs in Japan Vol. -, Pg. 766, 1995.
rat LD50 subcutaneous 349mg/kg (349mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1028, 1975.

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