CAS No.116970-50-4,N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	116970-50-4
Name:	N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride
Article Data:	2

Formula:	C₁₁H₁₄ClN₃O₂S
Molecular Weight:	287.77
Synonyms:	116970-50-4;N-(2-aminoethyl)isoquinoline-5-sulfonamide hydrochloride;H-9 hydrochloride;N-(2-Aminoethyl)-5-isoquinolinesulfonamide hydrochloride;N-(2-aminoethyl)isoquinoline-5-sulfonamide;hydrochloride;5-Isoquinolinesulfonamide, N-(2-aminoethyl)-, monohydrochloride;N-(2-Aminoethyl)-5-isoquinolinesulfonamide monohydrochloride;C11H13N3O2S.ClH;SCHEMBL2383301;DTXSID70151614;MFCD00083242;AKOS015950747;C11-H13-N3-O2-S.Cl-H;DS-3257;NCGC00180916-01;LS-85789;PD121305;CS-0060674;FT-0626849;n-(2-aminoethyl)isochinoline-5-sulfonamide HCl;W17304;EN300-1212516;A926424;J-003484;N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE HCL;n-(2-aminoethyl)isochinoline-5-sulfonamide hydrochloride
Melting Point:	250-255 °C
Boiling Point:	479.8 °C at 760 mmHg
Flash Point:	243.9 °C
Appearance:	White crystalline solid
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38-20/21/22
Safety:	26-36
PSA:	93.46000
LogP:	2.64380

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Specification

The 5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, hydrochloride (1:1), with the CAS registry number 116970-50-4, is also known as N-(2-Aminoethyl)-5-isoquinolinesulfonamide monohydrochloride. This chemical's molecular formula is C₁₁H₁₄ClN₃O₂S and molecular weight is 287.77. What's more, its systematic name is N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride and it belongs to the product categories of Chemical Amines; Amines; Heterocycles; Inhibitors; Protein Kinase Inhibitors and Activators. Besides, its classification code is Drug / Therapeutic Agent.

Physical properties of 5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, hydrochloride (1:1) are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.6; (4)ACD/LogD (pH 7.4): -1.06; (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): 1.8; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.89 Å²; (13)Flash Point: 243.9 °C; (14)Enthalpy of Vaporization: 74.41 kJ/mol; (15)Boiling Point: 479.8 °C at 760 mmHg; (16)Vapour Pressure: 2.3E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by ethane-1,2-diamine and 5-isoquinolinesulfonyl chloride hydrochloride at room temperature. This reaction will need reagent NaHCO₃ and solvent CH₂Cl₂ with the reaction time of 1 hour. The yield is about 71%.

5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, hydrochloride (1:1) can be prepared by ethane-1,2-diamine and 5-isoquinolinesulfonyl chloride hydrochloride at room temperature

Uses of 5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, hydrochloride (1:1): it can be used to produce N-[2-([11C]methylamino)ethyl]isoquinoline-5-sulfonamide at the temperature of 80 °C. It will need reagent Bu₄NOH and solvent dimethylsulfoxide with the reaction time of 2 min. The yield is about 60%.

5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, hydrochloride (1:1) can be used to produce N-[2-([11C]methylamino)ethyl]isoquinoline-5-sulfonamide at the temperature of 80 °C

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN.Cl
(2)InChI: InChI=1S/C11H13N3O2S.ClH/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11;/h1-4,6,8,14H,5,7,12H2;1H
(3)InChIKey: ZAMCOVXWUOADQX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intravenous	190mg/kg (190mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #92-264030.
rat	LD50	oral	> 1gm/kg (1000mg/kg)		Japanese Kokai Tokyo Koho Patents. Vol. #92-264030.