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[ CAS No. 1121-55-7 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1121-55-7
Chemical Structure| 1121-55-7
Chemical Structure| 1121-55-7
Structure of 1121-55-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1121-55-7 ]

CAS No. :1121-55-7 MDL No. :MFCD02178019
Formula : C7H7N Boiling Point : -
Linear Structure Formula :- InChI Key :DPZYLEIWHTWHCU-UHFFFAOYSA-N
M.W : 105.14 Pubchem ID :14272
Synonyms :

Calculated chemistry of [ 1121-55-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.33
TPSA : 12.89 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.23 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 4.29 mg/ml ; 0.0408 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.419 mg/ml ; 0.00398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 1121-55-7 ]

Signal Word:Danger Class:6.1,3,8
Precautionary Statements:P210-P233-P240-P241+P242+P243-P260-P262-P264-P270-P271-P272-P273-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P391-P403+P233-P405-P501 UN#:3073
Hazard Statements:H225-H301-H310-H314-H317-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1121-55-7 ]

* 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 [ 1121-55-7 ]
  • Downstream synthetic route of [ 1121-55-7 ]

[ 1121-55-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1121-55-7 ]
  • [ 6293-56-7 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 51, p. 8329 - 8332
  • 2
  • [ 157670-28-5 ]
  • [ 1121-55-7 ]
  • [ 536-78-7 ]
  • [ 90196-32-0 ]
Reference: [1] Patent: CN104529881, 2017, B, . Location in patent: Paragraph 0019; 0037; 0038
  • 3
  • [ 23100-12-1 ]
  • [ 1121-55-7 ]
  • [ 536-78-7 ]
  • [ 90196-32-0 ]
Reference: [1] Patent: CN104529881, 2017, B,
  • 4
  • [ 53939-30-3 ]
  • [ 1121-55-7 ]
  • [ 536-78-7 ]
  • [ 90196-32-0 ]
Reference: [1] Patent: CN104529881, 2017, B,
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