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[ CAS No. 403-25-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 403-25-8
Chemical Structure| 403-25-8
Chemical Structure| 403-25-8
Structure of 403-25-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 403-25-8 ]

CAS No. :403-25-8 MDL No. :MFCD18071057
Formula : C7H5F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOGPXSPKXMNSLH-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :21407905
Synonyms :

Calculated chemistry of [ 403-25-8 ]

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 : 0.0
Molar Refractivity : 40.33
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.24 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0818 mg/ml ; 0.000473 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.72 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 403-25-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 403-25-8 ]

* 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 [ 403-25-8 ]
  • Downstream synthetic route of [ 403-25-8 ]

[ 403-25-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 403-25-8 ]
  • [ 29848-59-7 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, p. 1436 - 1439[2] Zhurnal Organicheskoi Khimii, 1970, vol. 6, # 7, p. 1423 - 1426
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