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[ CAS No. 69839-83-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 69839-83-4
Chemical Structure| 69839-83-4
Chemical Structure| 69839-83-4
Structure of 69839-83-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 69839-83-4 ]

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Product Details of [ 69839-83-4 ]

CAS No. :69839-83-4 MDL No. :MFCD01667810
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QJMCKEPOKRERLN-UHFFFAOYSA-N
M.W : 169.13 Pubchem ID :3045
Synonyms :
NSC-324360
Chemical Name :N,3,4-Trihydroxybenzamide

Calculated chemistry of [ 69839-83-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 39.41
TPSA : 89.79 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.17
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 6.97 mg/ml ; 0.0412 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.32 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 36.4 mg/ml ; 0.215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 69839-83-4 ]

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 [ 69839-83-4 ]

* 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 [ 69839-83-4 ]
  • Downstream synthetic route of [ 69839-83-4 ]

[ 69839-83-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 932380-55-7 ]
  • [ 69839-83-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 4, p. 964 - 968
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