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[ CAS No. 92-44-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92-44-4
Chemical Structure| 92-44-4
Structure of 92-44-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 92-44-4 ]

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Product Details of [ 92-44-4 ]

CAS No. :92-44-4 MDL No. :MFCD00004073
Formula : C10H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRNGUTKWMSBIBF-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :7091
Synonyms :
2,3-Naphthalenediol

Calculated chemistry of [ 92-44-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.99
TPSA : 40.46 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.221 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.301 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.197 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 92-44-4 ]

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

Application In Synthesis of [ 92-44-4 ]

* 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 [ 92-44-4 ]
  • Downstream synthetic route of [ 92-44-4 ]

[ 92-44-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 92-44-4 ]
  • [ 5417-63-0 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 496
[2] Chemische Berichte, 1894, vol. 27, p. 763
[3] Patent: DE117471, , ,
  • 2
  • [ 92-44-4 ]
  • [ 771-97-1 ]
Reference: [1] Chemische Berichte, 1894, vol. 27, p. 764
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 496
[3] Journal of the Chemical Society, 1910, vol. 97, p. 1716
[4] Oriental Journal of Chemistry, 2017, vol. 33, # 2, p. 821 - 828
  • 3
  • [ 92-44-4 ]
  • [ 771-97-1 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 496
[2] Chemische Berichte, 1894, vol. 27, p. 763
  • 4
  • [ 92-44-4 ]
  • [ 24063-28-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1904, vol. 334, p. 365
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