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[ CAS No. 766-97-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 766-97-2
Chemical Structure| 766-97-2
Chemical Structure| 766-97-2
Structure of 766-97-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 766-97-2 ]

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Product Details of [ 766-97-2 ]

CAS No. :766-97-2 MDL No. :MFCD00008571
Formula : C9H8 Boiling Point : -
Linear Structure Formula :- InChI Key :KSZVOXHGCKKOLL-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :13018
Synonyms :

Calculated chemistry of [ 766-97-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.34
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.127 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.234 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.179 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 766-97-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P241-P242-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P370+P378-P374-P380-P501 UN#:3295
Hazard Statements:H225-H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 766-97-2 ]

* 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 [ 766-97-2 ]
  • Downstream synthetic route of [ 766-97-2 ]

[ 766-97-2 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 75-05-8 ]
  • [ 766-97-2 ]
  • [ 1207-72-3 ]
  • [ 2234-09-5 ]
  • [ 127665-94-5 ]
  • [ 127665-95-6 ]
  • [ 127665-96-7 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 13, p. 4086 - 4089
  • 2
  • [ 766-97-2 ]
  • [ 619-41-0 ]
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  • 3
  • [ 766-97-2 ]
  • [ 6746-94-7 ]
  • [ 1273578-50-9 ]
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  • 4
  • [ 593-53-3 ]
  • [ 536-74-3 ]
  • [ 673-32-5 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 766-97-2 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 16, p. 6008 - 6014
  • 5
  • [ 67-56-1 ]
  • [ 593-53-3 ]
  • [ 536-74-3 ]
  • [ 673-32-5 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 577-16-2 ]
  • [ 766-97-2 ]
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  • 6
  • [ 460-12-8 ]
  • [ 108-88-3 ]
  • [ 766-47-2 ]
  • [ 766-82-5 ]
  • [ 766-97-2 ]
Reference: [1] Journal of Physical Chemistry A, 2000, vol. 104, # 45, p. 10312 - 10320
  • 7
  • [ 591-31-1 ]
  • [ 766-97-2 ]
  • [ 6971-51-3 ]
Reference: [1] Chemical Communications, 2014, vol. 51, # 3, p. 576 - 579
  • 8
  • [ 766-97-2 ]
  • [ 274-07-7 ]
  • [ 72316-17-7 ]
YieldReaction ConditionsOperation in experiment
48%
Stage #1: for 18 h; Reflux
Stage #2: at 20℃; for 4 h;
[00140] 1-Ethynyl-4-methylbenzene (0.50 mL, 3.94 mmol, 1.00 eq) and catecholborane (0.50 mL, 4.73 mmol, 1 .20 eq) were dissolved in THF (1 .5 mL) and the mixture was refluxed for 18h. The solvent was evaporated and then H20 (1 mL) was added. The suspension was vigorously stirred for 4 h at room temperature. The solid was filtered and recrystallized with water. (E)-5-phenylpent-1-en-1-ylboronic acid (309.4 mg, 1.90 mmol, 48percent) was then filtered and dried under vacuum.1H NMR (400 MHz, DMSO-d6) OH /ppm 7.73 (5, 2H), 7.36 (d, J= 7.9 Hz, 2H), 7.18 (d, J= 7.9 Hz, 2H), 6.05 (d, J= 18.3 Hz, 1H), 2.31 (5, 3H).13C NMR (101 MHz, DMSO) Oc /ppm: 146.2, 138.4, 135.4, 129.8 (20), 127.0 (20), 21 .3.
Reference: [1] Patent: WO2016/198836, 2016, A1, . Location in patent: Paragraph 00140
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  • 9
  • [ 766-97-2 ]
  • [ 72316-17-7 ]
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  • 10
  • [ 766-97-2 ]
  • [ 72316-17-7 ]
Reference: [1] Patent: EP1018514, 2000, A1,
  • 11
  • [ 615-43-0 ]
  • [ 766-97-2 ]
  • [ 124643-45-4 ]
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  • 12
  • [ 143321-89-5 ]
  • [ 766-97-2 ]
  • [ 55577-25-8 ]
  • [ 124643-45-4 ]
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  • 13
  • [ 6630-33-7 ]
  • [ 766-97-2 ]
  • [ 189008-33-1 ]
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  • 14
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  • [ 766-97-2 ]
  • [ 189008-33-1 ]
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  • 15
  • [ 6630-33-7 ]
  • [ 766-97-2 ]
  • [ 67237-87-0 ]
  • [ 189008-33-1 ]
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  • 16
  • [ 67-56-1 ]
  • [ 6630-33-7 ]
  • [ 766-97-2 ]
  • [ 1246365-02-5 ]
  • [ 189008-33-1 ]
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  • 17
  • [ 766-97-2 ]
  • [ 189008-33-1 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 17, p. 6499 - 6504
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