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[ CAS No. 1016-58-6 ] {[proInfo.proName]}

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Chemical Structure| 1016-58-6
Chemical Structure| 1016-58-6
Structure of 1016-58-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1016-58-6 ]

CAS No. :1016-58-6 MDL No. :MFCD00014701
Formula : C9H11NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :WBSCOJBVYHQOFB-UHFFFAOYSA-N
M.W : 213.19 Pubchem ID :66097
Synonyms :

Calculated chemistry of [ 1016-58-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.38
TPSA : 84.51 ?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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 4.21 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (Ali) : -2.17
Solubility : 1.45 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.87 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 1016-58-6 ]

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 [ 1016-58-6 ]

* 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 [ 1016-58-6 ]

[ 1016-58-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1016-58-6 ]
  • [ 15862-94-9 ]
YieldReaction ConditionsOperation in experiment
98% With thionyl chloride; triethylamine; In dichloromethane; at 0 - 20℃; for 12h; Step (b): To a solution of (4,5-dimethoxy-2-nitrophenyl)methanol (19.5 g, 91 mmol) in CH2Cl2 (55 mL) was added a few drops of triethylamine, and SOCl2 (1.3 mL, 18 mmol) at 0 C. After stirring overnight at room temperature, the reaction was quenched by addition of EtOH. The organic layer was washed with water and brine, dried over Na2SO4, filtered off and concentrated under reduced pressure. After purification by column chromatography on silica gel (Cyclohexane/EtOAc 7:3), the pure product 1 (20.7 g, 90 mmol) was obtained as a yellow solid. Yield, 98%. m.p: 59.9 C. 1H NMR (250 MHz, CDCl3) δ 7.68 (s, 1H), 7.09 (s, 1H), 5.00 (s, 2H), 4.00 (s, 3H), 3.96 (s, 3H). 13C NMR (100 MHz, CDCl3) δ 153.5, 148.8, 140.4, 127.3, 112.9, 108.5, 56.6, 56.5, 43.7.
86.4% With thionyl chloride; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; Preparation of 2-nitro-4,5-dimethoxybenzyl chloride 570 g of 2-nitro-4,5-dimethoxybenzyl alcohol was added over 1 hour to 733 ml of thionyl chloride at 0 C. The solution was heated to 25 C. over 2 hours and to 50-56 C. for 2 hours. The solution was cooled to 5 C. and the mixture was poured onto 12 l of ice water with stirring. The supernatant was poured off and the solid washed with water. The oily solid was blended with ice and water, filtered, and dried in a 40 C. vacuum oven to yield 535 g, 86.4% yield.
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