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[ CAS No. 877-43-0 ] {[proInfo.proName]}

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Chemical Structure| 877-43-0
Chemical Structure| 877-43-0
Structure of 877-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 877-43-0 ]

CAS No. :877-43-0 MDL No. :MFCD00006762
Formula : C11H11N Boiling Point : -
Linear Structure Formula :- InChI Key :JJPSZKIOGBRMHK-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :13414
Synonyms :

Calculated chemistry of [ 877-43-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.68
TPSA : 12.89 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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 2.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.0807 mg/ml ; 0.000513 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.206 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.00544 mg/ml ; 0.0000346 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 877-43-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 877-43-0 ]

* 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 [ 877-43-0 ]
  • Downstream synthetic route of [ 877-43-0 ]

[ 877-43-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 877-43-0 ]
  • [ 635-80-3 ]
Reference: [1] Chemische Berichte, 1890, vol. 23, p. 2272
  • 2
  • [ 877-43-0 ]
  • [ 141848-60-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 22, p. 4184 - 4187
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 15, p. 2761 - 2768
[3] Patent: EP1550657, 2005, A1, . Location in patent: Page/Page column 102
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