Basic Information | Post buying leads | Suppliers | Cas Database |
The Levosimendan, with the CAS registry number 141505-33-1, has the IUPAC name of 2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile. For being a kind of yellow crystalline powder, it belongs to the product categories which are including Intermediates & Fine Chemicals; Pharmaceuticals.
The characteristics of this chemical are as follows: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.57; (8)ACD/KOC (pH 7.4): 1.24; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 95.85; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 78.68 cm3; (15)Molar Volume: 209.8 cm3; (16)Polarizability: 31.19 ×10-24 cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.33 g/cm3; (19)Exact Mass: 280.107259; (20)MonoIsotopic Mass: 280.107259; (21)Topological Polar Surface Area: 113; (22)Heavy Atom Count: 21; (23)Complexity: 549.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
(2)Isomeric SMILES: C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
(3)InChI: InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
(4)InChIKey: WHXMKTBCFHIYNQ-SECBINFHSA-N