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[ CAS No. 5271-27-2 ] {[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 5271-27-2
Chemical Structure| 5271-27-2
Chemical Structure| 5271-27-2
Structure of 5271-27-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5271-27-2 ]

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Product Details of [ 5271-27-2 ]

CAS No. :5271-27-2 MDL No. :MFCD03411603
Formula : C11H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :IRMBVBDXXYXPEW-UHFFFAOYSA-N
M.W : 176.26 Pubchem ID :2760009
Synonyms :

Calculated chemistry of [ 5271-27-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.05
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.09 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 15.5 mg/ml ; 0.0881 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.158 mg/ml ; 0.000895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 5271-27-2 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:2923
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5271-27-2 ]

* 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 [ 5271-27-2 ]
  • Downstream synthetic route of [ 5271-27-2 ]

[ 5271-27-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 23174-98-3 ]
  • [ 5271-27-2 ]
Reference: [1] Patent: US2004/242879, 2004, A1, . Location in patent: Page 3
  • 2
  • [ 799796-66-0 ]
  • [ 5271-27-2 ]
Reference: [1] Patent: US2004/242879, 2004, A1, . Location in patent: Page 4
  • 3
  • [ 6602-54-6 ]
  • [ 5271-27-2 ]
  • [ 61338-13-4 ]
  • [ 61337-88-0 ]
Reference: [1] Patent: US2002/95038, 2002, A1,
  • 4
  • [ 5271-27-2 ]
  • [ 61338-13-4 ]
Reference: [1] Organic Preparations and Procedures International, 2007, vol. 39, # 4, p. 399 - 402
  • 5
  • [ 5271-27-2 ]
  • [ 61337-89-1 ]
Reference: [1] Organic Preparations and Procedures International, 2007, vol. 39, # 4, p. 399 - 402
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