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[ CAS No. 107757-05-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 107757-05-1
Chemical Structure| 107757-05-1
Structure of 107757-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 107757-05-1 ]

CAS No. :107757-05-1 MDL No. :MFCD18399653
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IVYZQNHRDOGBHH-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :14033015
Synonyms :

Calculated chemistry of [ 107757-05-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.36
TPSA : 66.05 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.16 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.02 mg/ml ; 0.0061 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.72 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 107757-05-1 ]

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 [ 107757-05-1 ]

* 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.

  • Downstream synthetic route of [ 107757-05-1 ]

[ 107757-05-1 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
20 3-Methyl-5-nitrobenzyl alcohol The crude benzylic acetate product was dissolved in 250 ml of methanol and treated with 75 ml of a 5N methanolic KOH solution. After 30 minutes the reaction mixture was neutralized with acetic acid and concentrated. The residue was partitioned between water (500 ml) and ether (500 ml). The ethereal layer was washed with brine, dried with magnesium sulfate, and concentrated to give 131.5 g. The crude product was chromatographed on silica gel with methylene chloride to give 60.69 g of 3-methyl-5-nitrobenzyl alcohol, m.p. 56.8°-57.9° C.
  • 2
  • [ 107757-05-1 ]
  • [ 124-63-0 ]
  • [ 196500-14-8 ]
YieldReaction ConditionsOperation in experiment
2.4 g With triethylamine In dichloromethane for 0.166667h; 7 3-Methyl-5-hydroxymethyl-nitrobenzene (2.0 g), DCM (30 mL), Et3N (3 eq), Ms-C1 (1.5 eq) were mixed. After 10 minutes the reaction was quenched with ice cold water and extracted with DCM (2 x 50 mL), the solvent was dried over anhydrous Na2SC>4, filtered, and concentrated to give 2.4 g of 1.
2.4 g With triethylamine In dichloromethane for 0.166667h; 7 3-Methyl-5-hydroxymethyl-nitrobenzene (2.0 g), DCM (30 mL), Et3N (3 eq), Ms-C1 (1.5 eq) were mixed. After 10 minutes the reaction was quenched with ice cold water and extracted with DCM (2 x 50 mL), the solvent was dried over anhydrous Na2SC>4, filtered, and concentrated to give 2.4 g of 1.
  • 3
  • [ 107757-05-1 ]
  • [ 2757425-18-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / 16 h / 0 - 35 °C 5: 1,4-dioxane / 16 h / 20 - 35 °C
  • 4
  • [ 107757-05-1 ]
  • [ 2757427-57-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / 16 h / 0 - 35 °C
  • 5
  • [ 107757-05-1 ]
  • [ 2021716-04-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C
  • 6
  • [ 107757-05-1 ]
  • [ 2757427-58-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C
  • 7
  • [ 107757-05-1 ]
  • [ 2757427-59-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / dichloromethane / 16 h / 20 °C
  • 8
  • [ 107757-05-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 0.17 h 2: potassium carbonate / acetonitrile / 8 h / 80 °C 3: ammonia hydrochloride / lithium hydroxide monohydrate; ethanol / 16 h / 80 °C 4: glacial acetic acid; sodium cyanotrihydridoborate / dichloromethane / 16 h / 20 °C 5: hydrogenchloride / dichloromethane; 1,4-dioxane / 16 h / 20 - 35 °C
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