Levosimendan supplier | CasNO.141505-33-1

Name
Levosimendan
EINECS 663-528-6
CAS No. 141505-33-1
Article Data2
CAS DataBase
Density 1.33 g/cm³
Solubility
Melting Point 216-219°C (dec.)
Formula C₁₄H₁₂N₆O
Boiling Point
Molecular Weight 280.289
Flash Point
Transport Information
Appearance yellow crystalline powder
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms Propanedinitrile,[[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]-, (R)-;Propanedinitrile,[[4-[(4R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazono]-(9CI);(-)-OR 1259;(R)-Simendan;OR 1259;Simdax;
PSA 113.43000
LogP 1.19916

Levosimendan Specification

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

Product Name

Levosimendan

Levosimendan Specification

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