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[ CAS No. 42013-20-7 ] {[proInfo.proName]}

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Chemical Structure| 42013-20-7
Chemical Structure| 42013-20-7
Structure of 42013-20-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 42013-20-7 ]

CAS No. :42013-20-7 MDL No. :MFCD00050991
Formula : C10H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YOEBAVRJHRCKRE-UHFFFAOYSA-N
M.W : 193.20 Pubchem ID :91637
Synonyms :
2-Methylhippuric Acid;o-Toluric Acid;NSC 163983;2-MHA;ortho-Methylhippuric Acid;o-Methylhippuric Acid;2-Methylbenzoylglycine
Chemical Name :2-(2-Methylbenzamido)acetic acid

Calculated chemistry of [ 42013-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.98
TPSA : 66.4 ?2

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 5.84 mg/ml ; 0.0302 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 4.31 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.524 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 42013-20-7 ]

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 [ 42013-20-7 ]

* 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 [ 42013-20-7 ]

[ 42013-20-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 42013-20-7 ]
  • [ 34595-26-1 ]
  • [ 1447964-05-7 ]
YieldReaction ConditionsOperation in experiment
31% With sodium acetate; acetic anhydride; In neat (no solvent); at 95℃; General procedure: A mixture of <strong>[34595-26-1]2-(piperidin-1-yl)benzaldehyde</strong> (0.946 g, 5 mmol) and 2-benzamidoacetic acid (0.896 g, 5 mmol) was heated in 95 C with the addition of NaOAc (2.5 mmol) and Ac2O (5 mmol). After completion of the reaction, 2 mL ethanol was added to the mixture and was stirred for 10 h at room temperature. The solid was filtered off, washed with water, and ice-cold ethanol. The crude product was recrystallized from toluene to give the corresponding (Z)-alkylidene azlactones 1a (Note: For the preparation of compounds 1b-n, the corresponding crude products were recrystallized from ethanol to give the desired products 1b-n).
  • 2
  • [ 42013-20-7 ]
  • [ 34595-26-1 ]
  • 2-o-tolyl-1',2',3',4',4a',6'-hexahydro-5H-spiro[oxazole-4,5'-pyrido[1,2-a]quinolin]-5-one [ No CAS ]
  • 2-o-tolyl-1',2',3',4',4a',6'-hexahydro-5H-spiro[oxazole-4,5'-pyrido[1,2-a]quinolin]-5-one [ No CAS ]
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