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[ CAS No. 2571-52-0 ] {[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 2571-52-0
Chemical Structure| 2571-52-0
Chemical Structure| 2571-52-0
Structure of 2571-52-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2571-52-0 ]

CAS No. :2571-52-0 MDL No. :MFCD00016378
Formula : C10H11N Boiling Point : -
Linear Structure Formula :CNC6H2(CH3)3 InChI Key :SNIZBGQMWRHNDY-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :137649
Synonyms :

Calculated chemistry of [ 2571-52-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.06
TPSA : 23.79 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) : -4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.044 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0158 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0347 mg/ml ; 0.000239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.48

Safety of [ 2571-52-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:3439
Hazard Statements:H302-H312-H315-H319-H331-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2571-52-0 ]

* 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 [ 2571-52-0 ]
  • Downstream synthetic route of [ 2571-52-0 ]

[ 2571-52-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2571-52-0 ]
  • [ 40393-99-5 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 654
  • 2
  • [ 2571-52-0 ]
  • [ 20050-17-3 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 24, p. 4831 - 4840
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