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[ CAS No. 114-80-7 ] {[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| 114-80-7
Chemical Structure| 114-80-7
Structure of 114-80-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 114-80-7 ]

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Alternatived Products of [ 114-80-7 ]

Product Details of [ 114-80-7 ]

CAS No. :114-80-7 MDL No. :MFCD00011795
Formula : C12H19BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LULNWZDBKTWDGK-UHFFFAOYSA-M
M.W : 303.20 Pubchem ID :8246
Synonyms :
Eustigmin bromide;Neoserine bromide

Calculated chemistry of [ 114-80-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.35
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.37
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : -1.05
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.136 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.419 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.115 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.34

Safety of [ 114-80-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P280-P284-P301+P310-P302+P350 UN#:2811
Hazard Statements:H300-H310-H315-H319-H330-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 114-80-7 ]

* 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 [ 114-80-7 ]
  • Downstream synthetic route of [ 114-80-7 ]

[ 114-80-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 114-80-7 ]
  • [ 19962-04-0 ]
  • [ 16088-19-0 ]
  • [ 76418-45-6 ]
  • [ 1620-19-5 ]
  • [ 99-07-0 ]
Reference: [1] Pharmazie, 1985, vol. 40, # 10, p. 713 - 717
  • 2
  • [ 114-80-7 ]
  • [ 19962-04-0 ]
  • [ 16088-19-0 ]
  • [ 76418-45-6 ]
  • [ 1620-19-5 ]
  • [ 99-07-0 ]
Reference: [1] Pharmazie, 1985, vol. 40, # 10, p. 713 - 717
  • 3
  • [ 99-07-0 ]
  • [ 114-80-7 ]
Reference: [1] Patent: CH208883, 1938, ,
  • 4
  • [ 74-83-9 ]
  • [ 16088-19-0 ]
  • [ 114-80-7 ]
Reference: [1] Patent: CH208883, 1938, ,
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