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[ CAS No. 772-54-3 ] {[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 772-54-3
Chemical Structure| 772-54-3
Chemical Structure| 772-54-3
Structure of 772-54-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 772-54-3 ]

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Product Details of [ 772-54-3 ]

CAS No. :772-54-3 MDL No. :MFCD00026731
Formula : C11H17N Boiling Point : -
Linear Structure Formula :- InChI Key :ZWRDBWDXRLPESY-UHFFFAOYSA-N
M.W : 163.26 Pubchem ID :61211
Synonyms :

Calculated chemistry of [ 772-54-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.53
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.353 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.605 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0317 mg/ml ; 0.000194 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 772-54-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 772-54-3 ]

* 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 [ 772-54-3 ]
  • Downstream synthetic route of [ 772-54-3 ]

[ 772-54-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74-96-4 ]
  • [ 772-54-3 ]
  • [ 5197-95-5 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 2695
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