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[ CAS No. 76445-65-3 ] {[proInfo.proName]}

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Chemical Structure| 76445-65-3
Chemical Structure| 76445-65-3
Structure of 76445-65-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76445-65-3 ]

CAS No. :76445-65-3 MDL No. :MFCD06410647
Formula : C6H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RKTQEVMZBCBOSB-UHFFFAOYSA-N
M.W : 151.63 Pubchem ID :522619
Synonyms :

Calculated chemistry of [ 76445-65-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.68
TPSA : 46.25 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 8.6 mg/ml ; 0.0567 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.77 mg/ml ; 0.0512 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 122.0 mg/ml ; 0.802 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 76445-65-3 ]

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 [ 76445-65-3 ]

* 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.

  • Downstream synthetic route of [ 76445-65-3 ]

[ 76445-65-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 76445-65-3 ]
  • [ 1656989-82-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydrogencarbonate / 1,4-dioxane; water / 3 h / 0 - 20 °C 2.1: pyridinium chlorochromate / chloroform / 3 h / 0 - 20 °C 3.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.83 h / -78 °C / Inert atmosphere 3.2: 1.33 h / -78 °C / Inert atmosphere 4.1: ammonium hydroxide / methanol / 12 h / 105 °C
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