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[ CAS No. 4021-11-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4021-11-8
Chemical Structure| 4021-11-8
Structure of 4021-11-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4021-11-8 ]

CAS No. :4021-11-8 MDL No. :MFCD00513435
Formula : C7H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PMDHIMMPXRSDML-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :2762821
Synonyms :

Calculated chemistry of [ 4021-11-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.16
TPSA : 50.19 ?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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 4.7 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.55 mg/ml ; 0.0551 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.41 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 4021-11-8 ]

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

Application In Synthesis of [ 4021-11-8 ]

* 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 [ 4021-11-8 ]
  • Downstream synthetic route of [ 4021-11-8 ]

[ 4021-11-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4021-11-8 ]
  • [ 2732-28-7 ]
Reference: [1] Patent: WO2013/19682, 2013, A1,
[2] Patent: WO2013/19626, 2013, A1,
[3] Patent: WO2015/134998, 2015, A1,
[4] Patent: WO2017/59178, 2017, A1,
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