[ CAS No. 77845-97-7 ]

Name: 77845-97-7|2-((Benzyloxy)imino)acetic acid|97%
Brand: Ambeed
SKU: A810285
Rating: 97 (28 reviews)

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Cat. No.: {[proInfo.prAm]}

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Inaccessible (Haz class 6.1), International	USD 64.00
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Quality Control of [ 77845-97-7 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 77845-97-7 ]

Product Details of [ 77845-97-7 ]

CAS No. :	77845-97-7	MDL No. :	MFCD12910512
Formula :	C₉H₉NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	179.17 g/mol	Pubchem ID :	54273081
Synonyms :

Calculated chemistry of 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 Å²

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:	Ⅲ
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 1~42

1
[ 109-72-8 ]
[ 77845-97-7 ]
[ 115220-55-8 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 4973 - 4976
[2]Tetrahedron,1988,vol. 44,p. 5431 - 5440

2
[ 100-02-7 ]
[ 77845-97-7 ]
[ 77846-01-6 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 3346 - 3348

3
[ 917-54-4 ]
[ 77845-97-7 ]
[ 54837-15-9 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 4973 - 4976
[2]Tetrahedron,1988,vol. 44,p. 5431 - 5440

4
[ 594-19-4 ]
[ 77845-97-7 ]
[ 115220-57-0 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 4973 - 4976
[2]Tetrahedron,1988,vol. 44,p. 5431 - 5440

5
[ 598-30-1 ]
[ 77845-97-7 ]
[ 115220-56-9 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 4973 - 4976
[2]Tetrahedron,1988,vol. 44,p. 5431 - 5440

6
[ 77845-97-7 ]
[ 77846-07-2 ]

Yield	Reaction Conditions	Operation 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.

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 3346 - 3348
[2]Patent: WO2018/132905,2018,A1 .Location in patent: Paragraph 00258; 00354-00355
[3]Tetrahedron,2007,vol. 63,p. 7816 - 7822
[4]Tetrahedron Letters,2013,vol. 54,p. 1008 - 1011

7
[ 77845-97-7 ]
[ 591-51-5 ]
[ 115220-58-1 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 4973 - 4976
[2]Tetrahedron,1988,vol. 44,p. 5431 - 5440

8
[ 2687-43-6 ]
[ 298-12-4 ]
[ 77845-97-7 ]

Yield	Reaction Conditions	Operation 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).

Reference： [1]Patent: WO2018/132905,2018,A1 .Location in patent: Paragraph 00258; 00352-00353
[2]European Journal of Medicinal Chemistry,1994,vol. 29,p. 787 - 794
[3]Tetrahedron,1988,vol. 44,p. 5431 - 5440
[4]Tetrahedron,2007,vol. 63,p. 7816 - 7822
[5]Organic Letters,2020
[6]Journal of Organic Chemistry,1981,vol. 46,p. 3346 - 3348
[7]Journal of Organic Chemistry,2001,vol. 66,p. 1233 - 1241

9
[ 77845-97-7 ]
[ 54837-14-8 ]

Reference： [1]European Journal of Medicinal Chemistry,1994,vol. 29,p. 787 - 794

10
[ 77845-97-7 ]
[ 4392-24-9 ]
2-Benzyloxyamino-3-phenyl-pent-4-enoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5273 - 5276

11
[ 77845-97-7 ]
[ 870-63-3 ]
2-Benzyloxyamino-3,3-dimethyl-pent-4-enoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5273 - 5276

12
[ 1458-98-6 ]
[ 77845-97-7 ]
2-Benzyloxyamino-4-methyl-pent-4-enoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5273 - 5276

13
[ 4224-69-5 ]
[ 77845-97-7 ]
2-Benzyloxyamino-4-methylene-pentanedioic acid 5-methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5273 - 5276

14
[ 2425-33-4 ]
[ 77845-97-7 ]
trans-2-bromocyclohexyl [(phenylmethoxy)imino]acetate [ No CAS ]

Reference： [1]Chemical Communications,1997,p. 549 - 550
[2]Journal of Organic Chemistry,2001,vol. 66,p. 1233 - 1241

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 ]

Reference： [1]Chemical Communications,1997,p. 549 - 550
[2]Journal of Organic Chemistry,2001,vol. 66,p. 1233 - 1241

16
[ 77845-97-7 ]
[ 106-95-6 ]
2-Benzyloxyamino-pent-4-enoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5273 - 5276

17
[ 77845-97-7 ]
[ 540-51-2 ]
2-bromoethyl [(phenylmethoxy)imino]acetate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 1233 - 1241
[2]Chemical Communications,1997,p. 549 - 550

18
[ 75-30-9 ]
[ 77845-97-7 ]
[ 54837-19-3 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907

19
[ 513-48-4 ]
[ 77845-97-7 ]
[ 115220-56-9 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907

20
[ 513-38-2 ]
[ 77845-97-7 ]
[ 54837-22-8 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907

21
[ 97-94-9 ]
[ 77845-97-7 ]
[ 54837-18-2 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907
[3]Journal of Organic Chemistry,2000,vol. 65,p. 5043 - 5047

22
[ 626-62-0 ]
[ 77845-97-7 ]
2-(benzyloxyamino)-2-cyclohexylethanoic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907

23
[ 768-93-4 ]
[ 77845-97-7 ]
adamantan-1-yl-benzyloxyamino-acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175

24
[ 77845-97-7 ]
[ 558-17-8 ]
[ 115220-57-0 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2174 - 2175
[2]Tetrahedron,2003,vol. 59,p. 1901 - 1907

25
[ 2687-43-6 ]
[ 563-96-2 ]
[ 77845-97-7 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 5043 - 5047

26
[ 97-94-9 ]
[ 1556-18-9 ]
[ 77845-97-7 ]
2-(benzyloxyamino)-2-cyclopentylacetic acid [ No CAS ]
[ 54837-18-2 ]

Reference： [1]Tetrahedron,2003,vol. 59,p. 1901 - 1907

27
[ 18971-91-0 ]
[ 77845-97-7 ]
2-(benzyloxyamino)-2-adamantylethanoic acid [ No CAS ]

Reference： [1]Tetrahedron,2003,vol. 59,p. 1901 - 1907

28
[ 557-20-0 ]
[ 77845-97-7 ]
[ 54837-18-2 ]

Reference： [1]Tetrahedron,2003,vol. 59,p. 1901 - 1907

29
[ 77845-97-7 ]
[ 875610-20-1 ]