HA-1004 DIHYDROCHLORIDE

The HA-1004 hydrochloride with CAS registry number of 92564-34-6 is also known as N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide hydrochloride. The systematic name is N-{2-[(Diaminomethylidene)amino]ethyl}isoquinoline-5-sulfonamide hydrochloride. It belongs to product categories of All Inhibitors; Inhibitors; Protein Kinase Inhibitors and Activators. In addition, the formula is C₁₂H₁₆ClN₅O₂S and the molecular weight is 329.81. This chemical is a white crystalline solid and is used as a novel calcium antagonist and vasodilator with no effect on cardiac function.

Physical properties about HA-1004 hydrochloride are: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.2; (4)ACD/LogD (pH 7.4): -2.2; (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: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4 ; (12)Flash Point: 301.7 °C; (13)Enthalpy of Vaporization: 86.16 kJ/mol; (14)Boiling Point: 575.2 °C at 760 mmHg; (15)Vapour Pressure: 3.1E-13 mmHg at 25 °C.

Preparation of HA-1004 hydrochloride: it is prepared by reaction of 2-methyl-isothiourea; sulfate with N-(2-aminoethyl)-5-isoquinolinesulfonamide dihydrochloride. The reaction needs reagent 2 N NaOH and solvent H₂O at the temperature of 80 °C  for 3 hours. The yield is about 90%.

You can still convert the following datas into molecular structure:
1. SMILES: Cl.O=S(=O)(c1cccc2c1ccnc2)NCC/N=C(\N)N
2. InChI: InChI=1/C12H15N5O2S.ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;/h1-5,8,17H,6-7H2,(H4,13,14,16);1H
3. InChIKey: GUGJQAFPKZZOIV-UHFFFAOYAT
4. Std. InChI: InChI=1S/C12H15N5O2S.ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;/h1-5,8,17H,6-7H2,(H4,13,14,16);1H
5. Std. InChIKey: GUGJQAFPKZZOIV-UHFFFAOYSA-N