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[ CAS No. 3011-89-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3011-89-0
Chemical Structure| 3011-89-0
Chemical Structure| 3011-89-0
Structure of 3011-89-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3011-89-0 ]

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Product Details of [ 3011-89-0 ]

CAS No. :3011-89-0 MDL No. :MFCD00017119
Formula : C7H5ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GFGSZUNNBQXGMK-UHFFFAOYSA-N
M.W : 200.58 Pubchem ID :2075
Synonyms :
2-Chloro-4-nitrobenzamide
Chemical Name :2-Chloro-4-nitrobenzamide

Calculated chemistry of [ 3011-89-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.37
TPSA : 88.91 Ų

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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.38 mg/ml ; 0.00688 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.283 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.06 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 3011-89-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3011-89-0 ]

* 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 [ 3011-89-0 ]
  • Downstream synthetic route of [ 3011-89-0 ]

[ 3011-89-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7073-36-1 ]
  • [ 3011-89-0 ]
Reference: [1] Patent: US4424371, 1984, A,
[2] Patent: US4424371, 1984, A,
[3] Acta Chemica Scandinavica (1947-1973), 1949, vol. 3, p. 13,14
[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1424 - 1427
  • 2
  • [ 99-60-5 ]
  • [ 3011-89-0 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 3814
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1424 - 1427
  • 3
  • [ 3011-89-0 ]
  • [ 31930-18-4 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 10, p. 3311 - 3316
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