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[ CAS No. 26214-65-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 26214-65-3
Chemical Structure| 26214-65-3
Chemical Structure| 26214-65-3
Structure of 26214-65-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 26214-65-3 ]

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Product Details of [ 26214-65-3 ]

CAS No. :26214-65-3 MDL No. :MFCD02681970
Formula : C5H3ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BTUIFMCWPFMNRG-UHFFFAOYSA-N
M.W : 130.53 Pubchem ID :2776123
Synonyms :

Calculated chemistry of [ 26214-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.89
TPSA : 30.21 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.636 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.699 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 0.948 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 26214-65-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26214-65-3 ]

* 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 [ 26214-65-3 ]
  • Downstream synthetic route of [ 26214-65-3 ]

[ 26214-65-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 26214-65-3 ]
  • [ 4412-91-3 ]
  • [ 30614-67-6 ]
Reference: [1] Tetrahedron, 2012, vol. 68, # 48, p. 9982 - 9998,17
[2] Tetrahedron, 2012, vol. 68, # 48, p. 9982 - 9998
  • 2
  • [ 26214-65-3 ]
  • [ 4412-91-3 ]
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 8, p. 677 - 689
  • 3
  • [ 26214-65-3 ]
  • [ 1071-46-1 ]
  • [ 36878-91-8 ]
Reference: [1] Organic Syntheses, 1983, vol. 61, p. 5 - 5
  • 4
  • [ 26214-65-3 ]
  • [ 141-97-9 ]
  • [ 36878-91-8 ]
Reference: [1] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 3760; engl. Ausg. S. 3719
  • 5
  • [ 26214-65-3 ]
  • [ 141-78-6 ]
  • [ 36878-91-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 13, p. 1493 - 1506
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[ 26214-65-3 ]

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[ 111964-21-7 ]

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