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[ CAS No. 31191-08-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31191-08-9
Chemical Structure| 31191-08-9
Chemical Structure| 31191-08-9
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Product Details of [ 31191-08-9 ]

CAS No. :31191-08-9 MDL No. :MFCD10697538
Formula : C6H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HSODMUBHOXGNNQ-UHFFFAOYSA-N
M.W : 123.11 Pubchem ID :278389
Synonyms :

Calculated chemistry of [ 31191-08-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.65
TPSA : 50.19 Ų

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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 7.53 mg/ml ; 0.0612 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 15.3 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 5.46 mg/ml ; 0.0444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 31191-08-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31191-08-9 ]

* 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 [ 31191-08-9 ]
  • Downstream synthetic route of [ 31191-08-9 ]

[ 31191-08-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 40222-77-3 ]
  • [ 31191-08-9 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 4, p. 1431 - 1439
  • 2
  • [ 31191-11-4 ]
  • [ 31191-08-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1982, # 9, p. 1615 - 1622
  • 3
  • [ 31181-78-9 ]
  • [ 31191-08-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1982, # 9, p. 1615 - 1622
  • 4
  • [ 83537-73-9 ]
  • [ 31191-08-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1982, # 9, p. 1615 - 1622
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