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[ CAS No. 619-73-8 ] {[proInfo.proName]}

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Chemical Structure| 619-73-8
Chemical Structure| 619-73-8
Structure of 619-73-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 619-73-8 ]

CAS No. :619-73-8 MDL No. :MFCD00007376
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JKTYGPATCNUWKN-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :69275
Synonyms :

Calculated chemistry of [ 619-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.39
TPSA : 66.05 ?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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.14 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 0.87 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.92 mg/ml ; 0.0256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 619-73-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 619-73-8 ]

* 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 [ 619-73-8 ]
  • Downstream synthetic route of [ 619-73-8 ]

[ 619-73-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109-01-3 ]
  • [ 555-16-8 ]
  • [ 7556-55-0 ]
  • [ 619-73-8 ]
  • [ 70261-81-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2007, vol. 43, # 12, p. 1540 - 1543
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