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[ CAS No. 500024-27-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 500024-27-1
Chemical Structure| 500024-27-1
Chemical Structure| 500024-27-1
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Product Details of [ 500024-27-1 ]

CAS No. :500024-27-1 MDL No. :MFCD18399106
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OINKWIOPYXLZJJ-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :22343213
Synonyms :

Calculated chemistry of [ 500024-27-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.4
TPSA : 50.09 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.863 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.513 mg/ml ; 0.00293 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.199 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 500024-27-1 ]

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 [ 500024-27-1 ]

* 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 [ 500024-27-1 ]
  • Downstream synthetic route of [ 500024-27-1 ]

[ 500024-27-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 557-21-1 ]
  • [ 131001-86-0 ]
  • [ 500024-27-1 ]
YieldReaction ConditionsOperation in experiment
43% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; Inert atmosphere Intermediate 8: 2-(Bromomethyl)-6-methyl-benzonitrile Step 1 : Methyl 2-cyano-3-methylbenzoate A solution of methyl 2-bromo-3-methyl-benzoate (5 g, 21.8 mmol), Zn(CN)2 (10.26 g, 87.3 mmol) and Pd(PPh3)4 (1.51 g, 1.3 mmol) in DMF (60 mL) was stirred at 80 °C under N2 overnight. The solvent was removed in vacuo. The residue was dissolved in DCM (100 mL) and washed with H20 (50 mL). The organic layer was dried over Na2S04, filtered and concentrated to give the crude product, which was purified by column (eluting with 10percent EtOAc in PE) to give methyl 2-cyano-3-methyl-benzoate (1.6 g, yield 43percent) as a white solid: 1H NMR (400 MHz, CD3OD) δ 7.97-7.95 (m, 1H), 7.68-7.62 (m, 2H), 3.96 (s, 3H), 2.60 (s, 3H); ES-LCMS m/z: 176.1 (M+H).
Reference: [1] Patent: WO2013/177349, 2013, A2, . Location in patent: Page/Page column 42
  • 2
  • [ 22223-49-0 ]
  • [ 500024-27-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4416 - 4420
  • 3
  • [ 5437-38-7 ]
  • [ 500024-27-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
  • 4
  • [ 5471-82-9 ]
  • [ 500024-27-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
  • 5
  • [ 99-04-7 ]
  • [ 500024-27-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
  • 6
  • [ 22223-49-0 ]
  • [ 500024-27-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
[2] Chemische Berichte, 1909, vol. 42, p. 433
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