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[ CAS No. 850449-93-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 850449-93-3
Chemical Structure| 850449-93-3
Chemical Structure| 850449-93-3
Structure of 850449-93-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 850449-93-3 ]

CAS No. :850449-93-3 MDL No. :MFCD11655592
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SYZKUNVMYMRJSV-UHFFFAOYSA-N
M.W :179.22 Pubchem ID :46741401
Synonyms :

Calculated chemistry of [ 850449-93-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.68
TPSA : 52.32 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.92 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.45 mg/ml ; 0.00808 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.223 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 850449-93-3 ]

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

Application In Synthesis of [ 850449-93-3 ]

* 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 [ 850449-93-3 ]
  • Downstream synthetic route of [ 850449-93-3 ]

[ 850449-93-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 287119-84-0 ]
  • [ 850449-93-3 ]
YieldReaction ConditionsOperation in experiment
98% at 20℃; for 15 h; Step 3: methyl 2-(2-methyl-5-nitrophenyl)acetate Ex.4b was dissolved in ethanol (60 mL). To this solution was added a spatula of 10percent palladium on carbon. After that the mixture was degassed, a balloon filled with hydrogen was fitted. The reaction was stirred at rt for 15h. The reaction was monitored by TLC. The reaction mixture was filtered through a pad of Celite. The filtrate was concentrated under reduced pressure and dried at high vacuum to afford methyl 2-(5-amino-2-methylphenyl)acetate (3.61 g, 98percent) in a high purity grade. No further purification was needed.
96% at 20℃; for 2 h; Step 3: methyl 2-(2-methyl-5-nitrophenyl)acetate Ex.3b (2.55 g, 12.19 mmol) was dissolved in ethanol (60 mL). To this solution was added 10percent palladium on carbon (ca 260 mg). The mixture was degassed with N2 and a balloon filled with hydrogen was fitted. The reaction was stirred at rt for 2h. The reaction mixture was filtered through a pad of Celite. The filtrate was concentrated under reduced pressure and dried under high vacuum to afford the desired product in a high purity grade (2.10 g, 96percent).
Reference: [1] Patent: WO2018/138354, 2018, A1, . Location in patent: Page/Page column 38
[2] Patent: WO2018/138359, 2018, A1, . Location in patent: Page/Page column 41; 42
[3] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 10, p. 1601 - 1608
[4] Patent: WO2008/51757, 2008, A1, . Location in patent: Page/Page column 33; 34
[5] Patent: WO2005/34869, 2005, A2, . Location in patent: Page/Page column 42
[6] Patent: WO2009/105712, 2009, A1, . Location in patent: Page/Page column 37; 39
[7] Patent: WO2005/34869, 2005, A2, . Location in patent: Page/Page column 42
  • 2
  • [ 287119-83-9 ]
  • [ 850449-93-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 10, p. 1601 - 1608
[2] Patent: WO2018/138354, 2018, A1,
[3] Patent: WO2018/138359, 2018, A1,
[4] Patent: WO2009/105712, 2009, A1,
[5] Patent: WO2005/34869, 2005, A2,
  • 3
  • [ 644-36-0 ]
  • [ 850449-93-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 10, p. 1601 - 1608
[2] Patent: WO2018/138354, 2018, A1,
[3] Patent: WO2018/138359, 2018, A1,
  • 4
  • [ 409082-11-7 ]
  • [ 850449-93-3 ]
Reference: [1] Patent: WO2009/105712, 2009, A1,
[2] Patent: WO2005/34869, 2005, A2,
  • 5
  • [ 409082-10-6 ]
  • [ 850449-93-3 ]
Reference: [1] Patent: WO2009/105712, 2009, A1,
[2] Patent: WO2005/34869, 2005, A2,
  • 6
  • [ 22474-47-1 ]
  • [ 850449-93-3 ]
Reference: [1] Patent: WO2009/105712, 2009, A1,
[2] Patent: WO2005/34869, 2005, A2,
  • 7
  • [ 1975-52-6 ]
  • [ 850449-93-3 ]
Reference: [1] Patent: WO2009/105712, 2009, A1,
[2] Patent: WO2005/34869, 2005, A2,
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