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[ CAS No. 162607-20-7 ] {[proInfo.proName]}

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Chemical Structure| 162607-20-7
Chemical Structure| 162607-20-7
Structure of 162607-20-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 162607-20-7 ]

CAS No. :162607-20-7 MDL No. :MFCD01318166
Formula : C5H7BO2S Boiling Point : -
Linear Structure Formula :- InChI Key :NRIYPIBRPGAWDD-UHFFFAOYSA-N
M.W : 141.98 Pubchem ID :2734374
Synonyms :

Calculated chemistry of [ 162607-20-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.11
TPSA : 68.7 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : -0.26
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.12 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.52 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.92
Solubility : 17.1 mg/ml ; 0.121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 162607-20-7 ]

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 [ 162607-20-7 ]

* 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 [ 162607-20-7 ]
  • Downstream synthetic route of [ 162607-20-7 ]

[ 162607-20-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 554-14-3 ]
  • [ 150-46-9 ]
  • [ 162607-20-7 ]
YieldReaction ConditionsOperation in experiment
85% With n-butyllithium In tetrahydrofuran at 78℃; 2-methyl-thiophene 3.6g (17.3mmol) at -78°C reacted with n-butyl lithium and triethyl borate, 5-methyl-thiophen-2-yl boronic acid to 4.42g (yield: 85percent) was formed . 4.42g of 5-methyl-thiophen-2-yl boronic acid react with 5-bromo-2-iodo-benzoic acid methyl ester and 80°C by the Suzuki coupling (Suzuki coupling) 7.78g of Intermediate 1 (yield: 80 percent) it was synthesized. Intermediate 1 react with CH3MgCl by cyclization (cyclization) with the 3.14g (yield: 40percent) intermediate 2 was synthesized . intermediate 2 was reacted with 9-phenyl-anthracene boronic acid and by Suzuki coupling compound 1 (3.3g, yield: 60percent) was obtained. Compound 1 was confirmed by 1HNMR and MS.
Reference: [1] Patent: KR2015/96594, 2015, A, . Location in patent: Paragraph 0290; 0291; 0292
  • 2
  • [ 5419-55-6 ]
  • [ 63762-42-5 ]
  • [ 162607-20-7 ]
Reference: [1] Patent: US2004/127731, 2004, A1, . Location in patent: Page/Page column 31-32
  • 3
  • [ 554-14-3 ]
  • [ 162607-20-7 ]
Reference: [1] Patent: US6342610, 2002, B2, . Location in patent: Page column 110
[2] Chemistry - A European Journal, 2012, vol. 18, # 13, p. 4010 - 4025
[3] Organic Letters, 2012, vol. 14, # 16, p. 4266 - 4269
  • 4
  • [ 476004-80-5 ]
  • [ 554-14-3 ]
  • [ 162607-20-7 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 16, p. 4266 - 4269
  • 5
  • [ 765-58-2 ]
  • [ 162607-20-7 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439
  • 6
  • [ 76-09-5 ]
  • [ 162607-20-7 ]
  • [ 476004-80-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 4, p. 891 - 898
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