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[ CAS No. 2439-54-5 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 2439-54-5
Chemical Structure| 2439-54-5
Chemical Structure| 2439-54-5
Structure of 2439-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2439-54-5 ]

CAS No. :2439-54-5 MDL No. :MFCD00048927
Formula : C9H21N Boiling Point : -
Linear Structure Formula :- InChI Key :SEGJNMCIMOLEDM-UHFFFAOYSA-N
M.W : 143.27 Pubchem ID :75538
Synonyms :

Calculated chemistry of [ 2439-54-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.18
TPSA : 12.03 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) : -4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.362 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0326 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0438 mg/ml ; 0.000305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.22

Safety of [ 2439-54-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2439-54-5 ]

* 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 [ 2439-54-5 ]
  • Downstream synthetic route of [ 2439-54-5 ]

[ 2439-54-5 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 111-83-1 ]
  • [ 74-89-5 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1704,1707
[2] J. Appl. Chem. USSR (Engl. Transl.), 1988, vol. 61, # 10, p. 2171 - 2174[3] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1988, vol. 61, # 10, p. 2365 - 2368
[4] Patent: US4572802, 1986, A,
  • 2
  • [ 111-66-0 ]
  • [ 3400-11-1 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8909 - 8914
  • 3
  • [ 111-83-1 ]
  • [ 74-89-5 ]
  • [ 2439-54-5 ]
  • [ 4455-26-9 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 201
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 722
[3] Journal of the American Chemical Society, 1939, vol. 61, p. 771
[4] Journal of the Chemical Society, 1947, p. 201
  • 4
  • [ 128326-42-1 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, p. 667 - 672
  • 5
  • [ 109-73-9 ]
  • [ 70038-63-0 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2539 - 2542
  • 6
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 7378-99-6 ]
  • [ 2439-54-5 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 19, p. 3689 - 3592
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[3] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
  • 7
  • [ 111-64-8 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of Organic Chemistry, 1977, vol. 42, # 22, p. 3608 - 3614
  • 8
  • [ 1119-57-9 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1983, # 12, p. 668 - 669
[2] Russian Journal of Inorganic Chemistry, 2010, vol. 55, # 3, p. 468 - 471
  • 9
  • [ 73339-13-6 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, p. 667 - 672
  • 10
  • [ 128297-78-9 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, p. 667 - 672
  • 11
  • [ 63493-49-2 ]
  • [ 2439-54-5 ]
Reference: [1] Journal of Organic Chemistry, 1977, vol. 42, # 22, p. 3608 - 3614
  • 12
  • [ 111-85-3 ]
  • [ 74-89-5 ]
  • [ 2439-54-5 ]
  • [ 4455-26-9 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 1007
  • 13
  • [ 111-86-4 ]
  • [ 2258-42-6 ]
  • [ 2439-54-5 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 33, p. 3315 - 3318
  • 14
  • [ 124-13-0 ]
  • [ 74-89-5 ]
  • [ 2439-54-5 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 20, p. 2022 - 2027
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