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[ CAS No. 56100-20-0 ] {[proInfo.proName]}

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Chemical Structure| 56100-20-0
Chemical Structure| 56100-20-0
Structure of 56100-20-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56100-20-0 ]

CAS No. :56100-20-0 MDL No. :MFCD08062569
Formula : C11H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LECLRDWVJRSFSE-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :11073848
Synonyms :

Calculated chemistry of [ 56100-20-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.43
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.352 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.62 mg/ml ; 0.00949 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.0048 mg/ml ; 0.0000282 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 56100-20-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56100-20-0 ]

* 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 [ 56100-20-0 ]
  • Downstream synthetic route of [ 56100-20-0 ]

[ 56100-20-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 56100-20-0 ]
  • [ 1970-80-5 ]
Reference: [1] New Journal of Chemistry, 2003, vol. 27, # 7, p. 1078 - 1083
[2] Journal of Organic Chemistry, 1995, vol. 60, # 6, p. 1599 - 1610
[3] Journal of Materials Chemistry C, 2013, vol. 1, # 24, p. 3808 - 3815
[4] Journal of the Chemical Society, Dalton Transactions, 2001, # 18, p. 2641 - 2648
[5] RSC Advances, 2016, vol. 6, # 41, p. 35008 - 35013
[6] Journal of the American Chemical Society, 1993, vol. 115, # 10, p. 4076 - 4086
[7] Tetrahedron Letters, 1995, vol. 36, # 36, p. 6471 - 6474
[8] Chemical Communications, 2011, vol. 47, # 1, p. 559 - 561
  • 2
  • [ 56100-20-0 ]
  • [ 162318-34-5 ]
Reference: [1] Synthesis, 1998, # 3, p. 321 - 324
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