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[ CAS No. 37972-24-0 ] {[proInfo.proName]}

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Chemical Structure| 37972-24-0
Chemical Structure| 37972-24-0
Structure of 37972-24-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 37972-24-0 ]

CAS No. :37972-24-0 MDL No. :MFCD10698134
Formula : C6H4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BMNUHRHTDNKJII-UHFFFAOYSA-N
M.W : 104.11 Pubchem ID :12441297
Synonyms :

Calculated chemistry of [ 37972-24-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.97
TPSA : 25.78 ?2

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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 12.1 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : 0.08
Solubility : 126.0 mg/ml ; 1.21 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.66
Solubility : 2.26 mg/ml ; 0.0217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 37972-24-0 ]

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

Application In Synthesis of [ 37972-24-0 ]

* 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 [ 37972-24-0 ]
  • Downstream synthetic route of [ 37972-24-0 ]

[ 37972-24-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 193631-86-6 ]
  • [ 37972-24-0 ]
YieldReaction ConditionsOperation in experiment
68.8% With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.05 h; To a solution of 3 (3.2g, 18 l5mmol) in IOmLTHF was added IM of TBAF (18.l5mL,i8.i5rnrnoi over 3 minutes. TLC showed the starting material was consumed. The reactionmixture was then concentrated in vacuo. The crude product was purified by silica gel column chromatography to give product 4 (1 .3 g, yield: 68.8percent).LCMS: ith. 105 (M÷H).
67.4% With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.05 h; To a solution of 3.0g, 17.O2mmoi) in iOmL THE was added IM of TBAF over 3 minutes. TLC showed the starting material was consumed. The reaction mixture was then concentrated in vacuo. The crude product was purified by silica gel column chromatography to give product4(1.2 g, yield: 67.4percent).LCMS: m/, 105 (M+HY.
Reference: [1] Patent: WO2017/173604, 2017, A1, . Location in patent: Page/Page column 17; 18
[2] Patent: WO2017/117708, 2017, A1, . Location in patent: Page/Page column 18
[3] Carbohydrate Research, 2011, vol. 346, # 9, p. 1083 - 1092
[4] MedChemComm, 2019, vol. 10, # 2, p. 263 - 267
  • 2
  • [ 193631-86-6 ]
  • [ 54-42-2 ]
  • [ 37972-24-0 ]
Reference: [1] Patent: US5645985, 1997, A,
  • 3
  • [ 4595-60-2 ]
  • [ 115-19-5 ]
  • [ 37972-24-0 ]
Reference: [1] European Journal of Organic Chemistry, 2005, # 3, p. 522 - 531
  • 4
  • [ 4595-60-2 ]
  • [ 1066-54-2 ]
  • [ 37972-24-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 7, p. 2185 - 2191
  • 5
  • [ 4960-55-8 ]
  • [ 74589-99-4 ]
  • [ 37972-24-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, p. 850 - 852[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 4, p. 923 - 926
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