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[ CAS No. 16420-13-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16420-13-6
Chemical Structure| 16420-13-6
Chemical Structure| 16420-13-6
Structure of 16420-13-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16420-13-6 ]

CAS No. :16420-13-6 MDL No. :MFCD00004919
Formula : C3H6ClNS Boiling Point : -
Linear Structure Formula :- InChI Key :PHWISQNXPLXQRU-UHFFFAOYSA-N
M.W : 123.60 Pubchem ID :27871
Synonyms :

Calculated chemistry of [ 16420-13-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.02
TPSA : 35.33 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.41
Solubility : 4.81 mg/ml ; 0.0389 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 2.33 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 23.9 mg/ml ; 0.193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 16420-13-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16420-13-6 ]

* 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.

  • Upstream synthesis route of [ 16420-13-6 ]
  • Downstream synthetic route of [ 16420-13-6 ]

[ 16420-13-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6968-72-5 ]
  • [ 16420-13-6 ]
  • [ 100-55-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2007, vol. 44, # 2, p. 487 - 489
  • 2
  • [ 3783-38-8 ]
  • [ 16420-13-6 ]
  • [ 2459-09-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2007, vol. 44, # 2, p. 487 - 489
  • 3
  • [ 95-54-5 ]
  • [ 16420-13-6 ]
  • [ 2851-13-0 ]
YieldReaction ConditionsOperation in experiment
88% at 60℃; for 0.166667 h; Microwave irradiation; Green chemistry Add 1 mmol of o-phenylenediamine to the reaction vessel.Add 0.05 mmol of cuprous iodide sequentially.1 mmol of sodium hydroxide, N,N-dimethylaminothioformyl chloride 2.5 mmol,3 ml pyridine.Heated to 60 ° C at 120 W in a microwave reactorContinuous reaction for 10 min.After the reaction is completed, it is cooled to room temperature.Concentrated under reduced pressure,The product is purified by column chromatography.A white solid was obtained in 88percent yield.
87% With iron(III) chloride; caesium carbonate In tetrahydrofuran at 60℃; for 5 h; Green chemistry Add 1 mmol of o-phenylenediamine to the reaction vessel.Add 0.1 mmol of ferric chloride in sequence,Cesium carbonate 1 mmol,N,N-dimethylaminothioformyl chloride 2.5 mmol,3 ml of tetrahydrofuran. Heat to 60 ° C for 5 h. After the reaction is completed, it is cooled to room temperature.Concentrated under reduced pressure, the product was purified by column chromatography.A white solid was obtained in a yield of 87percent.
Reference: [1] Patent: CN107954939, 2018, A, . Location in patent: Paragraph 0025
[2] Patent: CN108341783, 2018, A, . Location in patent: Paragraph 0022
  • 4
  • [ 137-26-8 ]
  • [ 16420-13-6 ]
  • [ 79-44-7 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1989, vol. 38, # 4.2, p. 819 - 822[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1989, # 4, p. 909 - 913
[3] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 7, p. 1328 - 1331[4] Zhurnal Obshchei Khimii, 1988, vol. 58, # 7, p. 1489 - 1493
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