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[ CAS No. 42959-40-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42959-40-0
Chemical Structure| 42959-40-0
Chemical Structure| 42959-40-0
Structure of 42959-40-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42959-40-0 ]

CAS No. :42959-40-0 MDL No. :MFCD09757509
Formula : C6H4ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OKIASDFNVMJNDT-UHFFFAOYSA-N
M.W : 173.55 Pubchem ID :13010403
Synonyms :

Calculated chemistry of [ 42959-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.23
TPSA : 70.42 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.34 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.56 mg/ml ; 0.00897 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.44
Solubility : 6.36 mg/ml ; 0.0366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 42959-40-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42959-40-0 ]

* 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.

  • Downstream synthetic route of [ 42959-40-0 ]

[ 42959-40-0 ] Synthesis Path-Downstream   1~5

  • 2
  • [ 42959-40-0 ]
  • 2-Chloro-5-methoxy-nicotinoyl chloride [ No CAS ]
  • 3
  • [ 42959-40-0 ]
  • C18H23ClN2O2 [ No CAS ]
  • 4
  • [ 42959-40-0 ]
  • [ 74650-71-8 ]
  • 5
  • [ 42959-40-0 ]
  • [ 74-88-4 ]
  • methyl 2-chloro-5-methoxynicotinate [ No CAS ]
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