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[ CAS No. 180683-64-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 180683-64-1
Chemical Structure| 180683-64-1
Structure of 180683-64-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 180683-64-1 ]

CAS No. :180683-64-1 MDL No. :MFCD08460986
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKVIZYGPJIWKOS-IUCAKERBSA-N
M.W : 214.30 Pubchem ID :1514391
Synonyms :

Calculated chemistry of [ 180683-64-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.1
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.93 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.14 mg/ml ; 0.00534 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.42 mg/ml ; 0.0206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 180683-64-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 180683-64-1 ]

* 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 [ 180683-64-1 ]
  • Downstream synthetic route of [ 180683-64-1 ]

[ 180683-64-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 24424-99-5 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 1, p. 99 - 103
[2] Journal of the American Chemical Society, 2011, vol. 133, # 37, p. 14704 - 14709
[3] Journal of the Chemical Society, Dalton Transactions, 2001, # 14, p. 2188 - 2198
[4] Letters in Organic Chemistry, 2010, vol. 7, # 1, p. 15 - 20
[5] Chemistry - A European Journal, 1997, vol. 3, # 6, p. 912 - 919
[6] European Journal of Organic Chemistry, 2015, vol. 2015, # 6, p. 1218 - 1225
[7] Tetrahedron Letters, 2000, vol. 41, # 49, p. 9607 - 9611
  • 2
  • [ 24424-99-5 ]
  • [ 180683-64-1 ]
Reference: [1] Patent: US5977296, 1999, A,
  • 3
  • [ 880644-81-5 ]
  • [ 180683-64-1 ]
Reference: [1] Patent: WO2006/33714, 2006, A2, . Location in patent: Page/Page column 24-25
  • 4
  • [ 24424-99-5 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Letters in Drug Design and Discovery, 2014, vol. 11, # 6, p. 756 - 761
  • 5
  • [ 24424-99-5 ]
  • [ 180683-64-1 ]
Reference: [1] Patent: US2003/22831, 2003, A1,
[2] Patent: US2002/127198, 2002, A1,
  • 6
  • [ 1190086-92-0 ]
  • [ 180683-64-1 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 38, p. 8028 - 8034
  • 7
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Patent: EP1270557, 2003, A1,
  • 8
  • [ 58632-95-4 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 4, p. 721 - 724
  • 9
  • [ 34619-03-9 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 15, p. 1091 - 1094
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