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[ CAS No. 100-80-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 100-80-1
Chemical Structure| 100-80-1
Structure of 100-80-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100-80-1 ]

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Product Details of [ 100-80-1 ]

CAS No. :100-80-1 MDL No. :MFCD00008617
Formula : C9H10 Boiling Point : -
Linear Structure Formula :- InChI Key :JZHGRUMIRATHIU-UHFFFAOYSA-N
M.W : 118.18 Pubchem ID :7529
Synonyms :

Calculated chemistry of [ 100-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.5
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.0916 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.111 mg/ml ; 0.000939 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.0784 mg/ml ; 0.000664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 100-80-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P301+P310-P305+P351+P338-P331 UN#:1993
Hazard Statements:H225-H304-H315-H319-H332-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 100-80-1 ]

* 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.

  • Downstream synthetic route of [ 100-80-1 ]

[ 100-80-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 943835-77-6 ]
  • [ 100-80-1 ]
  • [ 1244036-19-8 ]
  • 2
  • [ 100-80-1 ]
  • [ 51012-64-7 ]
YieldReaction ConditionsOperation in experiment
82% With dibromamine-T; sodium thiosulfate; In water; acetone; at 20℃; for 2h; General procedure: To a solution of olefin (1mmol) in acetone (3mL) and water (0.1mL), TsNBr2 (2.2mmol) was added at room temperature. After completion of reaction, sodium thiosulfate (200mg approx.) was added and the reaction mixture was stirred for another 10min. The reaction mixture was extracted with ethyl acetate, dried (Na2SO4) and concentrated. Purification of the crude product by flash chromatography on silica gel (230-400 mesh) with petroleum ether-EtOAc as eluent gave the pure product.
With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water; In acetone; at 70℃; for 0.138833h; Dissolve 5mmol (0.59g) of 3-methylstyrene in 10mL 1:1 water/acetone solution (5mL water plus 5mL acetone mixedIn homogeneous), a homogeneous solution A was obtained, which was added to the syringe pump a; 8 mmol (2.29 g) of DBH was dissolved in 10 mL of 1:1 water/acetone solution.In a solution (5 ml of water plus 5 ml of acetone mixed uniformly), a homogeneous solution B was obtained, which was added to a syringe pump b; 6 mmol (0.91 g) of DBU was added.And 6mmol (1.10g) of pentafluorophenol dissolved in 10mL of acetone (acetone) to obtain a homogeneous solution C, added to the syringe pump c; injectionThe injection flow rates of pumps a and b were both 0.3 ml/min, and the injection flow rate of syringe pump c was 0.5 ml/min; the first microchannel reactor was reversed.The volume V=5ml, the reaction time 8.33min, the second microchannel reactor reaction volume V=5ml, the reaction time is 4.55min;First and second microchannel reactor inner diameter = 0.5 mm; first microchannel reactor temperature is 70 C, second microchannel reactorThe temperature is 60 C; after two cycles of the second microchannel reactor reaction, the reaction liquid is collected and calculated by HPLC method.The product yield was 74%.Separation by column chromatography to obtain product 3i
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