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[ CAS No. 100-81-2 ] {[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 100-81-2
Chemical Structure| 100-81-2
Chemical Structure| 100-81-2
Structure of 100-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100-81-2 ]

CAS No. :100-81-2 MDL No. :MFCD00008118
Formula : C8H11N Boiling Point : -
Linear Structure Formula :- InChI Key :RGXUCUWVGKLACF-UHFFFAOYSA-N
M.W : 121.18 Pubchem ID :66015
Synonyms :

Calculated chemistry of [ 100-81-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.08
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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.66 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 3.94 mg/ml ; 0.0325 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.2 mg/ml ; 0.00165 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-81-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100-81-2 ]

* 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 [ 100-81-2 ]
  • Downstream synthetic route of [ 100-81-2 ]

[ 100-81-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 626-17-5 ]
  • [ 1477-55-0 ]
  • [ 10406-24-3 ]
  • [ 100-81-2 ]
Reference: [1] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 7-8
[2] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 10
[3] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 9
[4] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 8-9
[5] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 7-9
[6] Patent: EP1762561, 2007, A1, . Location in patent: Page/Page column 9
[7] Patent: EP1857434, 2007, A2, . Location in patent: Page/Page column 8
  • 2
  • [ 67-56-1 ]
  • [ 100-81-2 ]
  • [ 39180-84-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[2] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
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