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[ CAS No. 82-86-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-86-0
Chemical Structure| 82-86-0
Structure of 82-86-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 82-86-0 ]

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Product Details of [ 82-86-0 ]

CAS No. :82-86-0 MDL No. :MFCD00003805
Formula : C12H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFPRJLBZLPBTPZ-UHFFFAOYSA-N
M.W :182.18 Pubchem ID :6724
Synonyms :

Calculated chemistry of [ 82-86-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.61
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.342 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.931 mg/ml ; 0.00511 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00724 mg/ml ; 0.0000397 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 82-86-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82-86-0 ]

* 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 [ 82-86-0 ]
  • Downstream synthetic route of [ 82-86-0 ]

[ 82-86-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 773837-37-9 ]
  • [ 82-86-0 ]
  • [ 81-83-4 ]
  • [ 81-84-5 ]
  • [ 69517-48-2 ]
YieldReaction ConditionsOperation in experiment
75% With oxygen In acetonitrile at 20℃; for 24 h; The electron transfer reaction from the cyanide anion to1,2-dicarbonyl compounds and their monoimine derivatives1a–f was performed under stirring conditions in dryacetonitrile (40 mL) solutions where the substrate(0,25 mmol) was maintained for 24 h (48 h for 1a and1e) at room temperature and usual laboratory illumina-tion conditions, in the presence of sodium cyanide(10 mmol) over an open-air vessel. The reaction wasfollowed by TLC until complete disappearance of thestarting compound.
Reference: [1] Comptes Rendus Chimie, 2015, vol. 18, # 12, p. 1284 - 1288