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[ CAS No. 61161-83-9 ]

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 61161-83-9
Chemical Structure| 61161-83-9
Chemical Structure| 61161-83-9
Structure of 61161-83-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61161-83-9 ]

CAS No. :61161-83-9 MDL No. :MFCD00086342
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YDFRYKXELURVHE-UHFFFAOYSA-N
M.W :169.13 Pubchem ID :14520114
Synonyms :

Calculated chemistry of [ 61161-83-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.41
TPSA : 86.28 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -0.95
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.72 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.582 mg/ml ; 0.00344 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.03
Solubility : 15.9 mg/ml ; 0.094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 61161-83-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:1759
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 61161-83-9 ]

* 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 [ 61161-83-9 ]
  • Downstream synthetic route of [ 61161-83-9 ]

[ 61161-83-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 61161-83-9 ]
  • [ 704-13-2 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 15, p. 4285 - 4296
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