CAS No.75011-65-3,4-[2-(methylamino)ethyl]-1,2-phenylene isobutyrate hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	75011-65-3
Name:	4-[2-(methylamino)ethyl]-1,2-phenylene isobutyrate hydrochloride

Formula:	C₁₇H₂₆ClNO₄
Molecular Weight:	343.85
Synonyms:	Propanoicacid, 2-methyl-, 4-[2-(methylamino)ethyl]-1,2-phenylene ester, hydrochloride(9CI);3,4-Di-O-isobutyrylepinine hydrochloride;Ibopamine hydrochloride;Inopamil;Scandine;
EINECS:	278-056-2
Melting Point:	132℃
Boiling Point:	392.9 °C at 760 mmHg
Flash Point:	191.4 °C
PSA:	64.63000
LogP:	3.76420

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Specification

The Propanoic acid,2-methyl-, 1,1'-[4-[2-(methylamino)ethyl]-1,2-phenylene] ester, hydrochloride(1:1), with the CAS registry number 75011-65-3, is also known as 4-(2-(Methylamino)ethyl)-1,2-phenylene isobutyrate hydrochloride. Its EINECS number is: 278-056-2. This chemical's molecular formula is C₁₇H₂₆ClNO₄ and molecular weight is 343.85. What's more, its systematic name is 1-methyl-3-phenyl-1H-pyrazol-5-amine. Its classification codes are: (1)Diuretic; (2)Drug/Therapeutic Agent; (3)Reproductive Effect.

Physical properties of Propanoic acid,2-methyl-, 1,1'-[4-[2-(methylamino)ethyl]-1,2-phenylene] ester, hydrochloride(1:1) are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): -0.84; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 55.84 Å²; (13)Flash Point: 191.4 °C; (14)Enthalpy of Vaporization: 64.27 kJ/mol; (15)Boiling Point: 392.9 °C at 760 mmHg; (16)Vapour Pressure: 2.22E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(Oc1cc(ccc1OC(=O)C(C)C)CCNC)C(C)C.Cl
(2)InChI: InChI=1/C17H25NO4.ClH/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4;/h6-7,10-12,18H,8-9H2,1-5H3;1H
(3)InChIKey: ALIXRWKJZYLBJI-UHFFFAOYAB

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	108mg/kg (108mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.
mouse	LD50	oral	2018mg/kg (2018mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGE IN STRUCTURE OR FUNCTION OF ESOPHAGUS KIDNEY, URETER, AND BLADDER: CHANGES IN BOTH TUBULES AND GLOMERULI	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.
mouse	LD50	subcutaneous	734mg/kg (734mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.
rat	LD50	intravenous	38mg/kg (38mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.
rat	LD50	oral	2926mg/kg (2926mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.
rat	LD50	subcutaneous	1289mg/kg (1289mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Oyo Yakuri. Pharmacometrics. Vol. 40, Pg. 369, 1990.