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[ CAS No. 19641-29-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19641-29-3
Chemical Structure| 19641-29-3
Chemical Structure| 19641-29-3
Structure of 19641-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19641-29-3 ]

CAS No. :19641-29-3 MDL No. :MFCD04108605
Formula : C8H5ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NUAVXUHBPNMQEV-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :7174165
Synonyms :

Calculated chemistry of [ 19641-29-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.78
TPSA : 26.3 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.09 mg/ml ; 0.00646 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.36 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.11 mg/ml ; 0.00065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 19641-29-3 ]

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 [ 19641-29-3 ]

* 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 [ 19641-29-3 ]
  • Downstream synthetic route of [ 19641-29-3 ]

[ 19641-29-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19641-29-3 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[2] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
[3] Organic Letters, 2014, vol. 16, # 24, p. 6366 - 6369
[4] Organic and Biomolecular Chemistry, 2015, vol. 13, # 44, p. 10874 - 10880
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