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[ CAS No. 1986-81-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1986-81-8
Chemical Structure| 1986-81-8
Structure of 1986-81-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1986-81-8 ]

CAS No. :1986-81-8 MDL No. :MFCD00006202
Formula : C6H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :USSFUVKEHXDAPM-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :72661
Synonyms :
NSC 168416;1-oxynicotinamide;NSC 30531;Nicotinamide 1-oxide

Calculated chemistry of [ 1986-81-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.7
TPSA : 68.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.23
Log Po/w (XLOGP3) : -5.51
Log Po/w (WLOGP) : -0.58
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : -1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.4
Solubility : 34500.0 mg/ml ; 249.0 mol/l
Class : Highly soluble
Log S (Ali) : 4.73
Solubility : 7370000.0 mg/ml ; 53300.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.19
Solubility : 89.2 mg/ml ; 0.646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1986-81-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1986-81-8 ]

* 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 [ 1986-81-8 ]
  • Downstream synthetic route of [ 1986-81-8 ]

[ 1986-81-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1986-81-8 ]
  • [ 13438-65-8 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 2
  • [ 1986-81-8 ]
  • [ 24517-64-4 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 3
  • [ 1986-81-8 ]
  • [ 20577-27-9 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1987, vol. 35, # 10, p. 4068 - 4077
  • 4
  • [ 1986-81-8 ]
  • [ 10366-35-5 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 5
  • [ 1986-81-8 ]
  • [ 5345-47-1 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 6
  • [ 1986-81-8 ]
  • [ 33252-28-7 ]
  • [ 6602-54-6 ]
  • [ 89284-61-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, p. 2244 - 2247
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