CAS No.52663-81-7,Dobutamine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52663-81-7
Name:	Dobutamine hydrochloride
Article Data:	2

Formula:	C₁₈H₂₄ClNO₃
Molecular Weight:	337.846
Synonyms:	4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride (1:1);(±)-3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-β-phenethylamine hydrochl;1,2-benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride;3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-b-phenylethylamine Hydrochloride;4-(2-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}ethyl)benzene-1,2-diol hydrochloride;
Melting Point:	None °C
Boiling Point:	527.7 °C at 760 mmHg
Flash Point:	169.8 °C
PSA:	72.72000
LogP:	4.14970

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Specification

The Dobutamine hydrochloride, with the CAS registry number 52663-81-7, has the systematic name of 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride (1:1). It is also known as Dobutamine HCl. And the molecular formula of this chemical is C₁₈H₂₄ClNO₃.

The physical properties of Dobutamine hydrochloride are as following: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 30.93 Å²; (13)Flash Point: 169.8 °C; (14)Enthalpy of Vaporization: 83.25 kJ/mol; (15)Boiling Point: 527.7 °C at 760 mmHg; (16)Vapour Pressure: 9.41E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Oc1ccc(cc1O)CCNC(C)CCc2ccc(O)cc2
(2)InChI: InChI=1/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
(3)InChIKey: BQKADKWNRWCIJL-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	oral	> 40mg/kg (40mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Medicamentos de Actualidad. Vol. 14, Pg. 431, 1978.
cat	LDLo	intravenous	> 40mg/kg (40mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 1, Pg. 109, 1977.
dog	LD50	oral	> 40mg/kg (40mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Medicamentos de Actualidad. Vol. 14, Pg. 431, 1978.
dog	LDLo	intravenous	> 40mg/kg (40mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 1, Pg. 109, 1977.
man	LDLo	intravenous	5ug/kg/1M-C (0.005mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	American Journal of Medicine. Vol. 108, Pg. 352, 2000.
mouse	LD50	intraperitoneal	243mg/kg (243mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 7, Pg. 627, 1979.
mouse	LD50	intravenous	34300ug/kg (34.3mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 7, Pg. 627, 1979.
mouse	LD50	oral	1324mg/kg (1324mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.
mouse	LD50	subcutaneous	341mg/kg (341mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 7, Pg. 627, 1979.
rat	LD50	intraperitoneal	260mg/kg (260mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.
rat	LD50	intravenous	59600ug/kg (59.6mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 7, Pg. 627, 1979.
rat	LD50	oral	2296mg/kg (2296mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.
rat	LD50	subcutaneous	368mg/kg (368mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.