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[ CAS No. 616-82-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 616-82-0
Chemical Structure| 616-82-0
Structure of 616-82-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 616-82-0 ]

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Product Details of [ 616-82-0 ]

CAS No. :616-82-0 MDL No. :MFCD00007119
Formula : C7H5NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QRYSWXFQLFLJTC-UHFFFAOYSA-N
M.W : 183.12 Pubchem ID :12033
Synonyms :

Calculated chemistry of [ 616-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.25
TPSA : 103.35 ?2

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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : -0.04
Log Po/w (SILICOS-IT) : -1.38
Consensus Log Po/w : 0.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.817 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0418 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.58
Solubility : 48.5 mg/ml ; 0.265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 616-82-0 ]

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

Application In Synthesis of [ 616-82-0 ]

* 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.

  • Downstream synthetic route of [ 616-82-0 ]

[ 616-82-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 616-82-0 ]
  • [ 599-91-7 ]
  • [ 35288-44-9 ]
  • 2
  • [ 616-82-0 ]
  • [ 3839-35-8 ]
  • [ 885620-29-1 ]
  • 3
  • [ 89-41-8 ]
  • [ 616-82-0 ]
  • [ 40757-20-8 ]
YieldReaction ConditionsOperation in experiment
Yield of methyl 4-methoxy-3-nitrobenzoate: 44.3 g (91.3%, based on 4-hydroxy-3-nitrobenzoic acid employed). The total yield of methyl 4-methoxy-3-nitrobenzoate and 4-methoxy-3-nitrobenzoic acid, based on the mixture of 4-hydroxy- and 4-methoxy-3-nitrobenzoic acid employed, is 95.8%. Pure substance content: 100% (GC) Melting point: 107 C.
  • 4
  • [ 616-82-0 ]
  • [ 924869-17-0 ]
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