[ CAS No. 376592-58-4 ] {[proInfo.proName]}

Name: 376592-58-4|5'-Chloro-2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylic acid|95%
Brand: Ambeed
SKU: A177618
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2D 3D

Structure of 376592-58-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 376592-58-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 376592-58-4 ]

SDS Specification

Alternatived Products of [ 376592-58-4 ]

Product Details of [ 376592-58-4 ]

CAS No. :	376592-58-4	MDL No. :	MFCD13184302
Formula :	C₁₃H₈ClNO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGNTVCRTPYDGRN-UHFFFAOYSA-N
M.W :	293.66	Pubchem ID :	21072412
Synonyms :

Calculated chemistry of [ 376592-58-4 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.69
TPSA :	103.35 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0163 mg/ml ; 0.0000554 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.000751 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0583 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Safety of [ 376592-58-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 376592-58-4 ]

* 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 [ 376592-58-4 ]
Downstream synthetic route of [ 376592-58-4 ]

[ 376592-58-4 ] Synthesis Path-Upstream 1~6

1
[ 376592-58-4 ]
[ 376592-93-7 ]

Yield	Reaction Conditions	Operation in experiment
86.7%	With palladium 10% on activated carbon; hydrogen; triethylamine In methanol at 20℃; for 21 h; Autoclave	[0058] 5'-Chloro-2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid (Compound 2b) (5.0 g) was dissolved in a mixture of MeOH (300 mL) and Et₃N (4.75 mL). Pd/C (0.5 g) was added to the solution and the mixture was hydrogenated for 21 h at room temperature and 10 bars pressure. The catalyst was then removed by filtration, the filtrate was concentrated to dryness, and the residue was dissolved in water (40 mL). The pH was adjusted to 5.5 by dropwise addition of 0.5 M HC1 and the resulting suspension was stirred at RT for 30 min. The suspension was filtered, and the collected solid was washed with water (2 x 10 mL) and dried at 50 °C/50 mbar to provide BPCA (3.4 g; 86.7percent; HPLC purity 97.9percent).

Reference： [1] Patent: WO2013/49605, 2013, A1, . Location in patent: Paragraph 0058

2
[ 376592-57-3 ]
[ 376592-58-4 ]

Yield	Reaction Conditions	Operation in experiment
92%	at 20℃; for 1 h;	[0052] To a suspension of 5'-chloro-2'-hydroxybiphenyl-3-carboxylic acid (Compound 2a, 2.31 g, 9.3 mmol) in 50 percent H₂S0₄ (15 mL) and acetic acid (120 mL) was added a solution of NaN0₃ (1.70 g, 20 mmol) in 25 percent H₂S0 (6.5 mL). This mixture was stirred for 1 hour at room temperature, and then diluted with water (150 mL). A precipitate formed and was collected by filtration, washed with water and dried to yield compound (2b) as a greenish yellow solid (2.53 g, 92percent, purity 97percent, HPLC Method B). Ή-NMR (DMSO-d₆) δ: 7.58 (t, J=7.7 Hz, 1H), 7.75-7.78 (m, 2H), 7.97 (td, J_/=1.4, J₂=7.7, 1H), 8.05 (d, J=2.7 Hz, 1H), 8.09 (t, J=1.5 Hz, 1H), 10.73 (s, 1H), 12.98 (s, 1H) ppm; ¹³C- NMR (150 MHz, DMSO-d₆) δ: 123.75, 124.23, 129.22, 129.48, 130.75, 131.28, 134.21, 134.24, 135.91, 136.48, 137.80, 149.17, 167.50 ppm; MS m/z [M-H]^': 292.0.

Reference： [1] Patent: WO2013/49605, 2013, A1, . Location in patent: Paragraph 0052

3
[ 25487-66-5 ]
[ 15969-10-5 ]
[ 376592-58-4 ]

Reference： [1] Patent: WO2013/49605, 2013, A1, . Location in patent: Paragraph 0055

4
[ 695-96-5 ]
[ 376592-58-4 ]

Reference： [1] Patent: WO2013/49605, 2013, A1,

5
[ 25487-66-5 ]
[ 376592-58-4 ]

Reference： [1] Patent: WO2013/49605, 2013, A1,

6
[ 89-64-5 ]
[ 376592-58-4 ]

Reference： [1] Patent: WO2013/49605, 2013, A1,

[ 376592-58-4 ] Synthesis Path-Downstream 1~9

2
[ 695-96-5 ]
[ 376592-58-4 ]

Reference： [1]Patent: WO2013/49605,2013,A1

3
[ 25487-66-5 ]
[ 376592-58-4 ]

Reference： [1]Patent: WO2013/49605,2013,A1

4
[ 25487-66-5 ]
[ 15969-10-5 ]
[ 376592-58-4 ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; sodium carbonate; In water; at 50℃; for 3.5h;Inert atmosphere;	[0055] A mixture of Na2C03 (424 mg, 4 mmol), Pd(OAc)2 (22.4 mg, 5 mol %), PEG 2000 (7 g) and water (6 mL) was heated to 50 C under an inert atmosphere with stirring. Afterward, <strong>[15969-10-5]2-bromo-4-chloro-6-nitrophenol</strong> (Compound lb, 508 mg, 2 mmol) and 3- carboxyphenylboronic acid (Compound 3) (494 mg, 3 mmol) were added to the solution, and the mixture was heated at 50 C under an inert atmosphere. After 3.5 hrs the reaction mixture was cooled to room temperature, diluted with water (50 mL), treated with 5% aq. HC1 to adjust to pH = 2 and extracted with ethyl acetate (3x 20 mL). The combined ethyl acetate extracts were washed with water and brine (50 mL), dried over anhydrous Na2S04 and concentrated in vacuo. The crude product was obtained as a brown solid and was recrystallized from 60 % acetic acid/water to afford compound (2b) (340 mg, 58%, purity 92%, HPLC Method B).

Reference： [1]Patent: WO2013/49605,2013,A1 .Location in patent: Paragraph 0055

5
[ 376592-57-3 ]
[ 376592-58-4 ]

Yield	Reaction Conditions	Operation in experiment
92%	With sulfuric acid; nitric acid; acetic acid; at 20.0℃; for 1.0h;	[0052] To a suspension of 5'-chloro-2'-hydroxybiphenyl-3-carboxylic acid (Compound 2a, 2.31 g, 9.3 mmol) in 50 % H2S04 (15 mL) and acetic acid (120 mL) was added a solution of NaN03 (1.70 g, 20 mmol) in 25 % H2S0 (6.5 mL). This mixture was stirred for 1 hour at room temperature, and then diluted with water (150 mL). A precipitate formed and was collected by filtration, washed with water and dried to yield compound (2b) as a greenish yellow solid (2.53 g, 92%, purity 97%, HPLC Method B). ?-NMR (DMSO-d6) delta: 7.58 (t, J=7.7 Hz, 1H), 7.75-7.78 (m, 2H), 7.97 (td, J/=1.4, J2=7.7, 1H), 8.05 (d, J=2.7 Hz, 1H), 8.09 (t, J=1.5 Hz, 1H), 10.73 (s, 1H), 12.98 (s, 1H) ppm; 13C- NMR (150 MHz, DMSO-d6) delta: 123.75, 124.23, 129.22, 129.48, 130.75, 131.28, 134.21, 134.24, 135.91, 136.48, 137.80, 149.17, 167.50 ppm; MS m/z [M-H]': 292.0.

Reference： [1]Patent: WO2013/49605,2013,A1 .Location in patent: Paragraph 0052

6
[ 376592-58-4 ]
[ 376592-93-7 ]

Yield	Reaction Conditions	Operation in experiment
86.7%	With palladium 10% on activated carbon; hydrogen; triethylamine; In methanol; at 20℃; under 7500.75 Torr; for 21h;Autoclave;	[0058] 5'-Chloro-2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid (Compound 2b) (5.0 g) was dissolved in a mixture of MeOH (300 mL) and Et3N (4.75 mL). Pd/C (0.5 g) was added to the solution and the mixture was hydrogenated for 21 h at room temperature and 10 bars pressure. The catalyst was then removed by filtration, the filtrate was concentrated to dryness, and the residue was dissolved in water (40 mL). The pH was adjusted to 5.5 by dropwise addition of 0.5 M HC1 and the resulting suspension was stirred at RT for 30 min. The suspension was filtered, and the collected solid was washed with water (2 x 10 mL) and dried at 50 C/50 mbar to provide BPCA (3.4 g; 86.7%; HPLC purity 97.9%).

Reference： [1]Patent: WO2013/49605,2013,A1 .Location in patent: Paragraph 0058

7
[ 376592-58-4 ]
3'-amino-5-chloro-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium 10% on activated carbon; hydrogen; sodium hydroxide; In butan-1-ol; at 20.0℃; under 7500.75 Torr; for 0.5h;	3'-amino-5i-c i orc-2'-?iydi'oxy--[1 ,1'-bipiienyl;;-3-ciirboxylic acid [0060] <strong>[376592-58-4]5'-Chloro-2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid</strong> (Compound 2b) (1.0 g) was dissolved in a mixture of n-BuOH (40 mL) and NaOH (133 mg). Pd/C (0.1 g) was added to the solution and the mixture was hydrogenated for 30 min at room temperature and 10 bars H2 pressure. Methanol (40 mL) was added and the catalyst was then removed by filtration, the filtrate was cooled to 0 C. A precipitate formed and was separated by was filtration and dried at 50 C to obtain the title compound. ? NMR (DSMO-d6) delta 6.48 (d, J = 2.5 Hz, 1H), 6.71 (d, J = 2.5 Hz, 1H), 7.53 (t, J = 7.7 Hz, 1H), 7.72 (d, J = 7.7 Hz, 1H), 7.90 (d, J = 7.7 Hz, 1H), 8.08 (s, 1H). 13C NMR (DSMO-d6) delta 1 13.2, 1 16.4, 124.4, 127.8, 128.4, 129.9, 130.0, 130.6, 133.3, 138.3, 139.1, 140.5, 167.3.

Reference： [1]Patent: WO2013/49605,2013,A1 .Location in patent: Paragraph 0060

8
[ 89-64-5 ]
[ 376592-58-4 ]

Reference： [1]Patent: WO2013/49605,2013,A1

9
[ 376592-58-4 ]
[ 496775-62-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: triethylamine / methanol / 0.33 h / 18 - 22 °C 1.2: 50 h / 20 - 25 °C / 3000.3 Torr 2.1: hydrogenchloride; sodium nitrite / water; methanol / 0.5 h / 2 - 3 °C 2.2: 1.75 h / 1 - 4 °C 2.3: 7.5 h / 19 - 25 °C / pH 7 - 8

Reference： [1]Current Patent Assignee: HOLDING F.I.S. S.P.A. - WO2021/1044, 2021, A1

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
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H290	May be corrosive to metals
Health hazards
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 376592-58-4 ] {[proInfo.proName]}

Quality Control of [ 376592-58-4 ]

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[ 376592-58-4 ] Synthesis Path-Upstream 1~6

[ 376592-58-4 ] Synthesis Path-Downstream 1~9

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Aryls

Chlorides

Carboxylic Acids

Nitroes

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[ 376592-58-4 ]