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[ CAS No. 100-82-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 100-82-3
Chemical Structure| 100-82-3
Chemical Structure| 100-82-3
Structure of 100-82-3 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 100-82-3 ]

Product Details of [ 100-82-3 ]

CAS No. :100-82-3 MDL No. :MFCD00008113
Formula : C7H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :QVSVMNXRLWSNGS-UHFFFAOYSA-N
M.W : 125.14 Pubchem ID :66853
Synonyms :

Calculated chemistry of [ 100-82-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.07
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 1.87 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.16 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.262 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-82-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100-82-3 ]

* 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 [ 100-82-3 ]
  • Downstream synthetic route of [ 100-82-3 ]

[ 100-82-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 403-54-3 ]
  • [ 100-82-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[2] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[3] Synlett, 2001, # 10, p. 1623 - 1625
[4] Small, 2018, vol. 14, # 37,
[5] ChemCatChem, 2017, vol. 9, # 4, p. 559 - 563
[6] Journal of Medicinal Chemistry, 1986, vol. 29, # 7, p. 1302 - 1305
[7] Chemical Communications, 2016, vol. 52, # 9, p. 1812 - 1815
[8] Journal of Medicinal Chemistry, 2017, vol. 60, # 19, p. 7965 - 7983
  • 2
  • [ 456-48-4 ]
  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 3
  • [ 403-54-3 ]
  • [ 100-82-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8888 - 8891
  • 4
  • [ 350-51-6 ]
  • [ 100-82-3 ]
Reference: [1] ChemSusChem, 2018, vol. 11, # 13, p. 2221 - 2228
  • 5
  • [ 456-48-4 ]
  • [ 100-82-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9306 - 9311
  • 6
  • [ 456-42-8 ]
  • [ 100-82-3 ]
Reference: [1] Chemische Berichte, 1978, vol. 111, p. 320 - 334
  • 7
  • [ 100-46-9 ]
  • [ 100-82-3 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 8
  • [ 456-48-4 ]
  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 9
  • [ 100-82-3 ]
  • [ 201230-82-2 ]
  • [ 1260666-80-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2595 - 2598
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