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[ CAS No. 76629-11-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76629-11-3
Chemical Structure| 76629-11-3
Chemical Structure| 76629-11-3
Structure of 76629-11-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76629-11-3 ]

CAS No. :76629-11-3 MDL No. :MFCD18915444
Formula : C8H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGUQXLJLUUWXDE-UHFFFAOYSA-N
M.W :200.62 Pubchem ID :12619167
Synonyms :

Calculated chemistry of [ 76629-11-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.94
TPSA : 62.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.586 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.152 mg/ml ; 0.000759 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.264 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 76629-11-3 ]

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 [ 76629-11-3 ]

* 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 [ 76629-11-3 ]
  • Downstream synthetic route of [ 76629-11-3 ]

[ 76629-11-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 76629-11-3 ]
  • [ 76629-10-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 6, p. 1225 - 1229
[2] Patent: EP3287441, 2018, A1, . Location in patent: Paragraph 0468
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