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[ CAS No. 614-80-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 614-80-2
Chemical Structure| 614-80-2
Structure of 614-80-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 614-80-2 ]

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Product Details of [ 614-80-2 ]

CAS No. :614-80-2 MDL No. :MFCD00002181
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ADVGKWPZRIDURE-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :11972
Synonyms :
Chemical Name :N-(2-Hydroxyphenyl)acetamide

Calculated chemistry of [ 614-80-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.78
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.75 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.0 mg/ml ; 0.0463 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.972 mg/ml ; 0.00643 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 614-80-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 614-80-2 ]

* 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 [ 614-80-2 ]
  • Downstream synthetic route of [ 614-80-2 ]

[ 614-80-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 614-80-2 ]
  • [ 603-87-2 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1057
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