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[ CAS No. 106092-11-9 ] {[proInfo.proName]}

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Chemical Structure| 106092-11-9
Chemical Structure| 106092-11-9
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Product Details of [ 106092-11-9 ]

CAS No. :106092-11-9 MDL No. :MFCD07369986
Formula : C7H11N3S Boiling Point : -
Linear Structure Formula :- InChI Key :DRRYZHHKWSHHFT-SCSAIBSYSA-N
M.W :169.25 Pubchem ID :16743100
Synonyms :

Calculated chemistry of [ 106092-11-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.66
TPSA : 93.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 5.24 mg/ml ; 0.031 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.79 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.03 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 106092-11-9 ]

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 [ 106092-11-9 ]

* 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 [ 106092-11-9 ]
  • Downstream synthetic route of [ 106092-11-9 ]

[ 106092-11-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 106006-83-1 ]
  • [ 106092-11-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5501 - 5521
[2] Journal of Medicinal Chemistry, 1987, vol. 30, # 3, p. 494 - 498
  • 2
  • [ 27514-08-5 ]
  • [ 106092-11-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5501 - 5521
  • 3
  • [ 687639-03-8 ]
  • [ 106092-11-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5501 - 5521
  • 4
  • [ 106006-80-8 ]
  • [ 106092-11-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5501 - 5521
  • 5
  • [ 106006-83-1 ]
  • [ 106092-11-9 ]
  • [ 106092-09-5 ]
Reference: [1] Bioorg. Med. Chem. Lett., 2004, vol. 14, # 12, p. 3251 - 3256
[2] Patent: WO2006/12276, 2006, A1, . Location in patent: Page/Page column 16-17
  • 6
  • [ 106006-83-1 ]
  • [ 106092-11-9 ]
  • [ 106092-09-5 ]
Reference: [1] Bioorg. Med. Chem. Lett., 2004, vol. 14, # 12, p. 3251 - 3256
[2] Patent: WO2006/12276, 2006, A1, . Location in patent: Page/Page column 16-17
  • 7
  • [ 599-91-7 ]
  • [ 106092-11-9 ]
  • [ 104632-27-1 ]
YieldReaction ConditionsOperation in experiment
51%
Stage #1: With N-ethyl-N,N-diisopropylamine In propan-1-ol at 95℃; for 18 h; Inert atmosphere
Stage #2: With hydrogenchloride In ethanol at 0 - 5℃;
The resulting solids were dried under high vacuum for 2 h and then taken up in 50 mL of ethanol and cooled to between 0 and 5° C.
With continuous stirring, concentrated HCl (45 mL) was slowly added to the reaction while maintaining the temperature at between 0 and 5° C., and the mixture was stirred for an additional 15 min.
Methyl t-butyl ether (MTBE, 270 mL) was added to mixture, and stirring was continued for additional 1.5 h at this temperature.
The mixture was filtered, washed twice with an MTBE/ethanol solution (2:1; 2*70 mL), and dried under high vacuum at room temperature for 18 h to afford 38.5 g of the di-hydrochloride salt of (R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine (Yield: 51percent). MS calculated for C10H17N3S: 211.11. found: 212.1 [M+H]+.
Reference: [1] Patent: US2013/59801, 2013, A1, . Location in patent: Paragraph 0317-0318
  • 8
  • [ 106092-11-9 ]
  • [ 104632-27-1 ]
Reference: [1] Patent: WO2013/96816, 2013, A1,
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