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[ CAS No. 141505-33-1 ] {[proInfo.proName]}

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Chemical Structure| 141505-33-1
Chemical Structure| 141505-33-1
Structure of 141505-33-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 141505-33-1 ]

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Product Details of [ 141505-33-1 ]

CAS No. :141505-33-1 MDL No. :MFCD00867135
Formula : C14H12N6O Boiling Point : -
Linear Structure Formula :- InChI Key :WHXMKTBCFHIYNQ-SECBINFHSA-N
M.W : 280.29 Pubchem ID :3033825
Synonyms :
Simsndan;OR-1259;simendan;Simadax;OR-1855;dextrosimendan;(-)-OR-1259;Levosimedan;Levosimendanum;Simdax;(R)-Simendan;Simdax?
Chemical Name :(R)-N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide

Calculated chemistry of [ 141505-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.21
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.55
TPSA : 113.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.259 mg/ml ; 0.000925 mol/l
Class : Soluble
Log S (Ali) : -4.31
Solubility : 0.0137 mg/ml ; 0.000049 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0313 mg/ml ; 0.000112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.29

Safety of [ 141505-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141505-33-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 141505-33-1 ]
  • Downstream synthetic route of [ 141505-33-1 ]

[ 141505-33-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 36725-28-7 ]
  • [ 109-77-3 ]
  • [ 141505-33-1 ]
Reference： [1] Patent: WO2011/7123, 2011, A1, . Location in patent: Page/Page column 11-12
  • 2
  • [ 101328-84-1 ]
  • [ 141505-33-1 ]
Reference： [1] Patent: WO2011/7123, 2011, A1,
[2] Patent: WO2011/7123, 2011, A1,
  • 3
  • [ 36725-28-7 ]
  • [ 141505-33-1 ]
Reference： [1] Patent: WO2011/7123, 2011, A1,
[2] Patent: WO2011/7123, 2011, A1,
  • 4
  • [ 1260774-44-4 ]
  • [ 141505-33-1 ]
Reference： [1] Patent: WO2011/7123, 2011, A1,
  • 5
  • [ 131741-08-7 ]
  • [ 141505-33-1 ]
Reference： [1] Analytical Chemistry, 1994, vol. 66, # 20, p. 3477 - 3484
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