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[ CAS No. 2456-81-7 ] {[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+
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Chemical Structure| 2456-81-7
Chemical Structure| 2456-81-7
Structure of 2456-81-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2456-81-7 ]

CAS No. :2456-81-7 MDL No. :MFCD00006415
Formula : C9H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGUKYNXWOWSRET-UHFFFAOYSA-N
M.W : 148.21 Pubchem ID :75567
Synonyms :

Calculated chemistry of [ 2456-81-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.88
TPSA : 16.13 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.43 mg/ml ; 0.00963 mol/l
Class : Soluble
Log S (Ali) : -1.4
Solubility : 5.83 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.526 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 2456-81-7 ]

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

Application In Synthesis of [ 2456-81-7 ]

* 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 [ 2456-81-7 ]
  • Downstream synthetic route of [ 2456-81-7 ]

[ 2456-81-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 123-75-1 ]
  • [ 7379-35-3 ]
  • [ 2456-81-7 ]
Reference: [1] Synlett, 2000, # 1, p. 116 - 118
[2] Tetrahedron Letters, 2001, vol. 42, # 33, p. 5689 - 5692
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 21, p. 6122 - 6126
[4] Tetrahedron Letters, 2004, vol. 45, # 4, p. 757 - 759
  • 2
  • [ 123-75-1 ]
  • [ 626-61-9 ]
  • [ 2456-81-7 ]
Reference: [1] ChemSusChem, 2015, vol. 8, # 6, p. 1083 - 1087
[2] Tetrahedron Letters, 2004, vol. 45, # 4, p. 757 - 759
  • 3
  • [ 626-64-2 ]
  • [ 337913-25-4 ]
  • [ 5683-33-0 ]
  • [ 2456-81-7 ]
Reference: [1] Patent: US4513141, 1985, A,
[2] Patent: EP126950, 1991, B1,
  • 4
  • [ 121409-81-2 ]
  • [ 2456-81-7 ]
Reference: [1] Synthesis, 1988, # 12, p. 985 - 988
  • 5
  • [ 123-75-1 ]
  • [ 100-48-1 ]
  • [ 2456-81-7 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 12, p. 2667 - 2669
  • 6
  • [ 123-75-1 ]
  • [ 27248-04-0 ]
  • [ 15097-49-1 ]
  • [ 2456-81-7 ]
Reference: [1] Chemische Berichte, 1984, vol. 117, # 4, p. 1523 - 1541
  • 7
  • [ 504-24-5 ]
  • [ 2456-81-7 ]
Reference: [1] Synthesis, 1988, # 12, p. 985 - 988
  • 8
  • [ 108-96-3 ]
  • [ 15097-49-1 ]
  • [ 2456-81-7 ]
Reference: [1] Chemische Berichte, 1984, vol. 117, # 4, p. 1523 - 1541
  • 9
  • [ 123-75-1 ]
  • [ 626-55-1 ]
  • [ 69698-09-5 ]
  • [ 2456-81-7 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 52, p. 7599 - 7602
  • 10
  • [ 1349883-23-3 ]
  • [ 1349883-19-7 ]
  • [ 2456-81-7 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 49, p. 19710 - 19713
  • 11
  • [ 1349883-35-7 ]
  • [ 1187770-53-1 ]
  • [ 2456-81-7 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 49, p. 19710 - 19713
  • 12
  • [ 2456-81-7 ]
  • [ 230618-42-5 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 2, p. 566 - 571
[2] Journal of the American Chemical Society, 2004, vol. 126, # 31, p. 9558 - 9559
[3] Journal of Organic Chemistry, 1999, vol. 64, # 13, p. 4652 - 4664
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