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[ CAS No. 77168-63-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77168-63-9
Chemical Structure| 77168-63-9
Chemical Structure| 77168-63-9
Structure of 77168-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77168-63-9 ]

CAS No. :77168-63-9 MDL No. :MFCD11506654
Formula : C8H6N2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :LEQNUYXXLYRUNY-UHFFFAOYSA-N
M.W :194.28 Pubchem ID :22392870
Synonyms :

Calculated chemistry of [ 77168-63-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.6
TPSA : 92.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.225 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.048 mg/ml ; 0.000247 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0544 mg/ml ; 0.00028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 77168-63-9 ]

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 [ 77168-63-9 ]

* 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 [ 77168-63-9 ]
  • Downstream synthetic route of [ 77168-63-9 ]

[ 77168-63-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6221-13-2 ]
  • [ 513-74-6 ]
  • [ 77168-63-9 ]
YieldReaction ConditionsOperation in experiment
82.6% at 0 - 25℃; for 5 h; In 1000 ml water, adding 60 g 4-acetylpyridine, 10-15 °C lower, added after hydrobromic acid 101 g 40percent, gradually dropping 87.9 g bromine, after dripping 10-15 °C reaction under 1 hour, heating to 30-35 °C reaction 4 hours, HPLC detection raw material after the reaction is complete, cooling to 0 °C, by adding 66 g dithio ammonium dithiocarbamate, after adding 0 °C reaction 1 hour, then heating to 20-25 °C reaction 4 hours, filtering, to obtain 2-mercapto-4-pyridyl thiazole crude 81.7 g, crude product reflux in water for 2 hours, filtered to get after cooling to 2-mercapto-4-pyridylthiazole 80.2 g, yield 82.6percent as a pale yellow solid,HPLC purity was 99.7percent.
Reference: [1] Patent: CN104031040, 2016, B, . Location in patent: Paragraph 0023; 0024
  • 2
  • [ 1122-54-9 ]
  • [ 77168-63-9 ]
Reference: [1] Patent: CN105566313, 2016, A,
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