1197-55-3|4-Aminophenylacetic acid| Ambeed

Alternatived Products of [ 1197-55-3 ]

Product Details of [ 1197-55-3 ]

CAS No. :	1197-55-3	MDL No. :	MFCD00007916
Formula :	C₈H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSEWAUGPAQPMDC-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	14533
Synonyms :

Calculated chemistry of [ 1197-55-3 ] Expand+

Safety of [ 1197-55-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1197-55-3 ]

* 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 [ 1197-55-3 ]
Downstream synthetic route of [ 1197-55-3 ]

[ 1197-55-3 ] Synthesis Path-Upstream 1~1

1
[ 1197-55-3 ]
[ 5622-36-6 ]

Reference： [1] Patent: WO2013/19682, 2013, A1,
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 17, p. 6651 - 6665

[ 1197-55-3 ] Synthesis Path-Downstream 1~6

1
[ 1197-55-3 ]
[ 1798-06-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 7898 - 7909
[2]Chemistry - A European Journal,2013,vol. 19,p. 15565 - 15571
[3]Journal of the Chemical Society,1934,p. 161,164
[4]Journal of Organic Chemistry,1980,vol. <22> 45,p. 4492 - 4494

2
[ 5555-00-0 ]
[ 1197-55-3 ]
N-(2-methyl-3-furoyl)-p-aminophenylacetic acid [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2001,vol. 71,p. 1479 - 1483

3
[ 2150-46-1 ]
[ 1197-55-3 ]
2-[(4'-carboxyphenyl)amino]-3-(methoxycarbonyl)-1,4-benzoquinone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With laccase of Xylaria polymorpha MTCC-1100; oxygen; In aq. acetate buffer; at 20℃; for 24h;pH 4.5;Enzymatic reaction;	General procedure: Equimolar solutions of p-hydroquinone I and an aromatic amine IIa-IId [17] were incubated with laccase (activity 1.96 IU/mL) in 20 mM sodium acetate buffer (pH 4.5) under atomsphere of oxygen at room temperature with constant stirring. Products were isolated after 24 h of the process as coloured solids and recrytallised from methanol. 20 μL of the methanol solutions of the recrystallized products were analyzed by Waters HPLC Model 600E using spherisorb C18 5 UV, 4.5 × 250 mm column, methanol eluent at the flow rate of 0.5 mL/min, and Waters UV detector model 2487 at 254 nm.

Reference： [1]Russian Journal of General Chemistry,2015,vol. 85,p. 683 - 685
[2]Journal of Organic Chemistry,2005,vol. 70,p. 2002 - 2008

4
[ 628-36-4 ]
[ 1197-55-3 ]
[ 639863-89-1 ]

Yield	Reaction Conditions	Operation in experiment
93%	With chloro-trimethyl-silane; triethylamine; In pyridine; at 100℃;	Adapting a protocol by Catarzi et al (J. Med Chem., 2001, 44, 3157-3165), [DIFORMYLHYDRAZINE] (352 mg, 4.0 mmol) and then dropwise trimethylsilyl chloride (2.53 mL, 20 mmol) and Et3N (1.30 mL, 9.3 mmol) were added to a suspension of 4- aminophenylacetic acid (201 mg, 1.33 mmol) in anhydrous pyridine. The mixture was heated at [100 °C] overnight, volatiles were removed at reduced pressure and the resulting solid was treated with water (6 mL), collected, washed with [HA0] and dried in [VACUO TO] provide 251 mg (93percent) of 141JP01 as a light brown solid. LCMS m/z 204 [[M+H] +.APOS;H-] NMR (DMSO-d6) [8] 9.05 (s, 2H), 7.62 (d, 1H, J= 8.6), 7.40 (d, 1H, J= 8.2), 3.61 (s, 2H).

Reference： [1]Patent: WO2004/808,2003,A2 .Location in patent: Page 88

5
[ 1197-55-3 ]
[ 5622-36-6 ]

Reference： [1]Patent: WO2013/19682,2013,A1
[2]Journal of Medicinal Chemistry,2013,vol. 56,p. 6651 - 6665

6
[ 1197-55-3 ]
[ 53554-29-3 ]
C₁₅H₁₅N₃O₅ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29

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Isomers

Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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[ 1197-55-3 ]

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Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.39
TPSA :	63.32 Å²

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) :	-6.55 cm/s

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.92

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

Log S (ESOL) :	-1.64
Solubility :	3.45 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.1 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.4 mg/ml ; 0.0159 mol/l
Class :	Soluble

Product Details of [ 1197-55-3 ]

Calculated chemistry of [ 1197-55-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1197-55-3 ]

Application In Synthesis of [ 1197-55-3 ]

[ 1197-55-3 ] Synthesis Path-Upstream 1~1

[ 1197-55-3 ] Synthesis Path-Downstream 1~6

Technical Information