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[ CAS No. 6142-06-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6142-06-9
Chemical Structure| 6142-06-9
Chemical Structure| 6142-06-9
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Product Details of [ 6142-06-9 ]

CAS No. :6142-06-9 MDL No. :MFCD09966061
Formula : C4H6N2S Boiling Point : -
Linear Structure Formula :- InChI Key :DWVCPSQPTSNMRX-UHFFFAOYSA-N
M.W : 114.17 Pubchem ID :11959081
Synonyms :

Calculated chemistry of [ 6142-06-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.42
TPSA : 53.16 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 3.76 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 4.09 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 2.41 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 6142-06-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6142-06-9 ]

* 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 [ 6142-06-9 ]
  • Downstream synthetic route of [ 6142-06-9 ]

[ 6142-06-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3034-53-5 ]
  • [ 74-89-5 ]
  • [ 6142-06-9 ]
YieldReaction ConditionsOperation in experiment
67% at 120℃; for 2 h; Synthesis of Exemplary Compound 14: N-Methyl-N-(2-(methyl(thiazol-2-yl)amino)-2-oxoethyl)-3-phenylpropiolamide; a) Synthesis of N-methylthiazol-2-amine; 900 μl (10 mmol) of 2-bromothiazole were heated together with a 33percent strength ethanolic methylamine soln. (70 ml) in an autoclave (to approx. 120° C.) until a pressure of 10 bar had developed. The mixture was stirred for 2 h under these conditions. The reaction mixture was then evaporated under a vacuum and the residue was redissolved in a 3percent strength aq. HCl soln. and washed with ether, after which the pH was adjusted to 12 with a 20percent strength aq. NaOH soln. The solution was saturated with NaCl and extracted with chloroform. The organic phase was dried over MgSO4, filtered and evaporated under a vacuum, 761 mg (6.7 mmol, 67percent) of N-methylthiazol-2-amine being obtained.
Reference: [1] Patent: US2009/176756, 2009, A1, . Location in patent: Page/Page column 50
  • 2
  • [ 25602-39-5 ]
  • [ 6142-06-9 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 19, p. 2921 - 2927
[2] Patent: US5849769, 1998, A,
  • 3
  • [ 78508-29-9 ]
  • [ 6142-06-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 1569 - 1573
  • 4
  • [ 598-52-7 ]
  • [ 43696-08-8 ]
  • [ 6142-06-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 1986, vol. 21, # 1, p. 59 - 64
  • 5
  • [ 10140-87-1 ]
  • [ 598-52-7 ]
  • [ 6142-06-9 ]
Reference: [1] Yakugaku Kenkyu, 1953, vol. 25, p. 678,680, 681[2] Chem.Abstr., 1955, p. 1013
  • 6
  • [ 623-46-1 ]
  • [ 598-52-7 ]
  • [ 6142-06-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1891, vol. 265, p. 113
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