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[ CAS No. 77845-97-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 77845-97-7
Chemical Structure| 77845-97-7
Structure of 77845-97-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77845-97-7 ]

CAS No. :77845-97-7 MDL No. :MFCD12910512
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 179.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 77845-97-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.56
TPSA : 58.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.31 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.436 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.76 mg/ml ; 0.00982 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 77845-97-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P280-P370+P378 UN#:1325
Hazard Statements:H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 77845-97-7 ]

* 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 [ 77845-97-7 ]

[ 77845-97-7 ] Synthesis Path-Downstream   1~85

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  • [ 598-30-1 ]
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  • [ 77846-07-2 ]
YieldReaction ConditionsOperation in experiment
90% With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 1h;Inert atmosphere; 2-[(Phenylmethoxy)imino]-acetic acid (1.8 g, 10.5 mmol 1 equiv) was dissolved in 60 ml DCM with one drop of DMF. Oxalyl chloride (1.1 ml, 12.8 mmol, 1.2 equiv) was added dropwise to the reaction mixture at rt. The reaction was stirred for 1 hr at rt. The solvent was removed by reduced pressure to obtain a yellow oil (1 .8 g, 90% yield). Spectra data correspond to that reported.27 1H NMR (400 MHz, CDCI3): delta 7.54 (s, 1 7.40-7.36 (m, 5 H), 5.31 (s, 2 H).
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 1h;Inert atmosphere; To a solution of <strong>[77845-97-7]2-[(benzyloxy)imino]acetic acid</strong> (0.815 g, 4.55 mmole) in DCM (30 ml) containing a catalytic amount of DMF (1 drop) was added oxalyl chloride (0.48 ml, 5.50 mmole, 1.2 eq.) dropwise at room temperature under nitrogen. On completion of the addition, the mixture was allowed to stir for 1 h. The solvents were evaporated at 30-35 oC and placed under high vacuum at room temperature to removed residual oxalyl chloride.
  • 7
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  • 8
  • [ 2687-43-6 ]
  • [ 298-12-4 ]
  • [ 77845-97-7 ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; In water; at 20℃; for 2h;Inert atmosphere; O-benzylhydroxylamine hydrochloride (1.6 g, 10.5 mmol, 1 equiv) and glyoxylic acid (0.92 g, 12.8 mmol, 1.2 equiv)) were dissolved in 100 ml diH20. The reaction was stirred at rt for 2 h. A white powder was obtained after filtration (1.8 g, quant, yield). Spectra data correspond to that reported.27 NMR (400 MHz, CDCI3): delta 7.54 (s, 1 H), 7.40-7.36 (m, 5 H), 5.31 (s, 2 H).
  • 9
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  • [ 54837-14-8 ]
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  • [ 4392-24-9 ]
  • 2-Benzyloxyamino-3-phenyl-pent-4-enoic acid [ No CAS ]
  • 11
  • [ 77845-97-7 ]
  • [ 870-63-3 ]
  • 2-Benzyloxyamino-3,3-dimethyl-pent-4-enoic acid [ No CAS ]
  • 12
  • [ 1458-98-6 ]
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  • 2-Benzyloxyamino-4-methyl-pent-4-enoic acid [ No CAS ]
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  • [ 4224-69-5 ]
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  • 2-Benzyloxyamino-4-methylene-pentanedioic acid 5-methyl ester [ No CAS ]
  • 14
  • [ 2425-33-4 ]
  • [ 77845-97-7 ]
  • trans-2-bromocyclohexyl [(phenylmethoxy)imino]acetate [ No CAS ]
  • 15
  • [ 77845-97-7 ]
  • <i>threo</i>-5-bromo-octan-4-ol [ No CAS ]
  • (R*,R*)-2-bromo-1-propylpentyl [(phenylmethoxy)imino]acetate [ No CAS ]
  • 16
  • [ 77845-97-7 ]
  • [ 106-95-6 ]
  • 2-Benzyloxyamino-pent-4-enoic acid [ No CAS ]
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  • [ 540-51-2 ]
  • 2-bromoethyl [(phenylmethoxy)imino]acetate [ No CAS ]
  • 22
  • [ 626-62-0 ]
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  • 2-(benzyloxyamino)-2-cyclohexylethanoic acid [ No CAS ]
  • 23
  • [ 768-93-4 ]
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  • adamantan-1-yl-benzyloxyamino-acetic acid [ No CAS ]
  • 25
  • [ 2687-43-6 ]
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  • 26
  • [ 97-94-9 ]
  • [ 1556-18-9 ]
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  • 2-(benzyloxyamino)-2-cyclopentylacetic acid [ No CAS ]
  • [ 54837-18-2 ]
  • 27
  • [ 18971-91-0 ]
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  • 2-(benzyloxyamino)-2-adamantylethanoic acid [ No CAS ]
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  • [ 557-20-0 ]
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  • [ 54837-18-2 ]
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  • [ 875610-20-1 ]
  • 30
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  • (1S,5R,7R)-4-((S)-2-Benzyloxyamino-pent-4-enoyl)-10,10-dimethyl-3-phenyl-3,4-diaza-tricyclo[5.2.1.01,5]decan-2-one [ No CAS ]
  • 31
  • [ 77845-97-7 ]
  • (1S,5R,7R)-4-((S)-2-Benzyloxyamino-pent-4-enoyl)-10,10-dimethyl-3-(toluene-4-sulfonyl)-3,4-diaza-tricyclo[5.2.1.01,5]decan-2-one [ No CAS ]
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  • C28H33N3O3 [ No CAS ]
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  • C21H22N2O4 [ No CAS ]
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  • C21H22N2O4 [ No CAS ]
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  • C22H31NO3 [ No CAS ]
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  • C22H31NO4 [ No CAS ]
  • 45
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  • [ 181826-43-7 ]
  • 46
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  • [ 181826-47-1 ]
  • 47
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  • (3aS,6R,7aR)-1,4,5,7,7a-hexahydro-8,8-dimethyl-1-[(2R)-1-oxo-2-[(phenylmethoxy)amino]-4-pentenyl]-3H-3a,6-methano-2,1-benzisothiazole 2,2-dioxide [ No CAS ]
  • 48
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  • dihydro-3-[(phenylmethoxy)amino]-2(3H)-furanone [ No CAS ]
  • 49
  • [ 77845-97-7 ]
  • (3α,3aα,7aα)-hexahydro-3-[(phenylmethoxy)amino]-2(3H)-benzofuranone [ No CAS ]
  • 50
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  • (3α,3aβ,7aβ)-hexahydro-3-[(phenylmethoxy)amino]-2(3H)-benzofuranone [ No CAS ]
  • 51
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  • (3aS,7aS)-3-Benzyloxyamino-hexahydro-benzofuran-2-one [ No CAS ]
  • 52
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  • 3-Benzyloxyamino-4,5-dipropyl-dihydro-furan-2-one [ No CAS ]
  • 53
  • [ 77845-97-7 ]
  • [ 161146-37-8 ]
  • 54
  • [ 77845-97-7 ]
  • (Benzenesulfonyl-benzyloxy-amino)-acetic acid [ No CAS ]
  • 55
  • [ 77845-97-7 ]
  • [Benzyloxy-(4-nitro-benzoyl)-amino]-acetic acid [ No CAS ]
  • 56
  • [ 77845-97-7 ]
  • [ 163383-10-6 ]
  • 57
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  • [Benzyloxy-(4-nitro-benzenesulfonyl)-amino]-acetic acid [ No CAS ]
  • 58
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  • [Benzyloxy-(4-methoxy-benzoyl)-amino]-acetic acid [ No CAS ]
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  • [ 77846-25-4 ]
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  • [ 622-33-3 ]
  • [ 298-12-4 ]
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  • 72
  • [ 3282-30-2 ]
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  • C14H17NO4 [ No CAS ]
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  • [ 1421739-79-8 ]
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  • [ 1421739-65-2 ]
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  • [ 1421739-75-4 ]
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  • [ 853592-16-2 ]
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  • [ 1421739-76-5 ]
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  • [ 1421739-78-7 ]
  • 84
  • [ 33228-45-4 ]
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  • [ 1421739-74-3 ]
YieldReaction ConditionsOperation in experiment
85% General procedure: A solution of acid 6b (2 g, 11.16 mmol), hydroxybenzotriazole (2.26 g, 16.74 mmol, 1.5 eq.), and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDAC) (3.21 g, 16.74 mmol, 1.5 eq.) in THF/DMF (20/5ml) was stirred under nitrogen at 25 oC for 10 min. 4-n-Hexylaniline (1.98 g, 2.15 ml, 11.16 mmol, 1 eq.) and diisopropylethylamine (4.33 g, 33.5 mmol, 5.83 ml, 3 eq.) were added simultaneously dropwise to the reaction mixture. After 2 h TLC analysis (10% EtOAc/Hex) showed complete reaction. The reaction was quenched with saturated ammonium chloride and EtOAc. The organic layer was separated, washed with water, brine, dried over sodium sulfate, and the solvents were evaporated. The crystallizing solids were triturated in petroleum ether (10 ml), filtered, and the solid (2.94 g) was rinsed with pet ether (15 ml). The mother liquor was treated again with pet ether to obtain 0.28 g more solid which was collected, the solids were combined, and vacuum dried to give a total of 3.22 g (85%) white solid.
  • 85
  • [ 95-78-3 ]
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  • [ 1421739-64-1 ]
YieldReaction ConditionsOperation in experiment
79% General procedure: A solution of acid 6b (2 g, 11.16 mmol), hydroxybenzotriazole (2.26 g, 16.74 mmol, 1.5 eq.), and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDAC) (3.21 g, 16.74 mmol, 1.5 eq.) in THF/DMF (20/5ml) was stirred under nitrogen at 25 oC for 10 min. 4-n-Hexylaniline (1.98 g, 2.15 ml, 11.16 mmol, 1 eq.) and diisopropylethylamine (4.33 g, 33.5 mmol, 5.83 ml, 3 eq.) were added simultaneously dropwise to the reaction mixture. After 2 h TLC analysis (10% EtOAc/Hex) showed complete reaction. The reaction was quenched with saturated ammonium chloride and EtOAc. The organic layer was separated, washed with water, brine, dried over sodium sulfate, and the solvents were evaporated. The crystallizing solids were triturated in petroleum ether (10 ml), filtered, and the solid (2.94 g) was rinsed with pet ether (15 ml). The mother liquor was treated again with pet ether to obtain 0.28 g more solid which was collected, the solids were combined, and vacuum dried to give a total of 3.22 g (85%) white solid.
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