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84468-17-7

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Basic Information
CAS No.: 84468-17-7
Name: H-9 2HCL
Article Data: 14
Molecular Structure:
Molecular Structure of 84468-17-7 (H-9 2HCL)
Formula: C11H13N3O2S
Molecular Weight: 251.309
Synonyms: N-(2-aminoethyl)isoquinoline-5-sulfonamide;Isoquinoline-5-sulfonic acid N-(2-aminoethyl)amide;N-(2-Aminoethyl)-5-isoquinolinesulfonamide;N-(2-Aminoethyl)-5-isoquinolinesulfonic acid amide;
Density: 1.339 g/cm3
Melting Point: 110-112 °C
Boiling Point: 479.8 °C at 760 mmHg
Flash Point: 243.9 °C
Appearance: yellow solid
PSA: 93.46000
LogP: 2.64380
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Specification

The 5-Isoquinolinesulfonamide,N-(2-aminoethyl)-, with the CAS registry number 84468-17-7, has the systematic name of N-(2-aminoethyl)isoquinoline-5-sulfonamide. And the molecular formula of this chemical is C11H13N3O2S. It is a kind of yellow solid, and belongs to the following product categories: All Inhibitors; Inhibitors; Protein Kinase Inhibitors and Activators; Protein Kinase. In addition, it should be stored at -20°C.

The physical properties of 5-Isoquinolinesulfonamide,N-(2-aminoethyl)- are as following: (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)Index of Refraction: 1.638; (14)Molar Refractivity: 67.46 cm3; (15)Molar Volume: 187.5 cm3; (16)Polarizability: 26.74×10-24cm3; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 243.9 °C; (20)Enthalpy of Vaporization: 74.41 kJ/mol; (21)Boiling Point: 479.8 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1cccc2c1ccnc2)NCCN
(2)InChI: InChI=1/C11H13N3O2S/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
(3)InChIKey: DCVZSHVZGVWQKV-UHFFFAOYAJ