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[ CAS No. 26452-80-2 ] {[proInfo.proName]}

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Chemical Structure| 26452-80-2
Chemical Structure| 26452-80-2
Structure of 26452-80-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26452-80-2 ]

CAS No. :26452-80-2 MDL No. :MFCD00955618
Formula : C5H3Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :TYPVHTOETJVYIV-UHFFFAOYSA-N
M.W : 147.99 Pubchem ID :33515
Synonyms :

Calculated chemistry of [ 26452-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.26
TPSA : 12.89 ?2

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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.209 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.655 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0859 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 26452-80-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P270-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26452-80-2 ]

* 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 [ 26452-80-2 ]
  • Downstream synthetic route of [ 26452-80-2 ]

[ 26452-80-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 26452-80-2 ]
  • [ 557-21-1 ]
  • [ 29181-50-8 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 9, p. 1711 - 1714
  • 2
  • [ 26452-80-2 ]
  • [ 851607-27-7 ]
Reference: [1] Patent: US2014/94456, 2014, A1,
[2] Patent: WO2015/153683, 2015, A1,
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