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[ CAS No. 80689-35-6 ]

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3d Animation Molecule Structure of 80689-35-6
Chemical Structure| 80689-35-6
Chemical Structure| 80689-35-6
Structure of 80689-35-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80689-35-6 ]

CAS No. :80689-35-6 MDL No. :MFCD04971829
Formula : C9H8ClNS Boiling Point : -
Linear Structure Formula :- InChI Key :DGUINEVXAOBICO-UHFFFAOYSA-N
M.W :197.69 Pubchem ID :2049878
Synonyms :

Calculated chemistry of [ 80689-35-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.56
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 4.07
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 4.67
Consensus Log Po/w : 3.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0129 mg/ml ; 0.0000654 mol/l
Class : Moderately soluble
Log S (Ali) : -4.64
Solubility : 0.00455 mg/ml ; 0.000023 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.00853 mg/ml ; 0.0000432 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.36

Safety of [ 80689-35-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 80689-35-6 ]

* 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 [ 80689-35-6 ]

[ 80689-35-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 80689-35-6 ]
  • [ 71962-74-8 ]
  • [ 903176-50-1 ]
YieldReaction ConditionsOperation in experiment
In (+/-)-2-pentanol; acetonitrile at 200℃; for 0.166667h; Microwave irradiation; 5 Description 5 : Ethyl 1 -(4,6-dimethyl-1 ,3-benzothiazol-2-yl)-3- piperidinecarboxylateA mixture of 2-chloro-5,6-dimethyl-1 ,3-benzothiazole (commercially available) (500mg, 2.50mmol) and ethyl 3-piperidinecarboxylate (commercially available) (582μΙ, 3.70mmol) in 2-pentanol:acetonitrile (4:1 v/v, 2ml) was heated in the microwave at 200°C for 10 minutes on high absorbance. The solvent of the mixture was then removed in vacuo. The resulting residue was dissolved in methanol and it was purified on a 5g SCX cartridge. The basic fractions were combined and the solvent was removed in vacuo to give the title compound as crude (760 mg, 95%). LCMS m/z (ES): 321 , 322 [M+H]+.
  • 2
  • [ 80689-35-6 ]
  • [ 1119451-38-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: acetonitrile; (+/-)-2-pentanol / 0.17 h / 200 °C / Microwave irradiation 2.1: lithium hydroxide; methanol / tetrahydrofuran / 68 °C / Reflux 2.2: 20 °C
  • 3
  • [ 80689-35-6 ]
  • [ 1340598-24-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: acetonitrile; (+/-)-2-pentanol / 0.17 h / 200 °C / Microwave irradiation 2.1: lithium hydroxide; methanol / tetrahydrofuran / 68 °C / Reflux 2.2: 20 °C 3.1: 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane; tetrahydrofuran / 20 °C / Inert atmosphere
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