[ CAS No. 1002535-21-8 ] {[proInfo.proName]}

Name: 1002535-21-8|3-(1H-Pyrazol-4-yl)benzoic acid|95%
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Quality Control of [ 1002535-21-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1002535-21-8 ]

Product Details of [ 1002535-21-8 ]

CAS No. :	1002535-21-8	MDL No. :	MFCD06739075
Formula :	C₁₀H₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXSUQWZHUHROLP-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	7174253
Synonyms :

Calculated chemistry of [ 1002535-21-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.98
TPSA :	65.98 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.85

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.902 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.824 mg/ml ; 0.00438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.14 mg/ml ; 0.000745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 1002535-21-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1002535-21-8 ]

* 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 [ 1002535-21-8 ]

[ 1002535-21-8 ] Synthesis Path-Downstream 1~7

1
[ 25487-66-5 ]
[ 575452-22-1 ]
3-(1-H-pyrazole-4-yl)benzoic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 5751 - 5754

2
[ 1002535-21-8 ]
[ 1922099-67-9 ]
[ 1922098-80-3 ]

Yield	Reaction Conditions	Operation in experiment
67%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 4h; Inert atmosphere;	31 Example 31: 1-(3-(1H-Pyrazol-4-yl)benzoyl)-N-(4-chlorophenyl)piperidine-3- carboxamide [00184] To a solution of carboxylic acid (0.047g, 0.25 mmole), DMAP (6 mg, 0.05 mmole) and piperidine derivative (0.06 g, 0.25 mmole) in DCM (3 mL) was added EDC (0.053 g, 0.28 mmole). The reaction mixture was stuffed under N2 for 4h. TLC indicated disappearance of the starting materials. The reaction mixture was extracted with saturated NaHCO3 (2 mL), 10% KHSO4 (1 mL) and water (2 x 2 mL). The solution was dried(NaSO4) and the solvent was removed under reduced pressure to give the product. The crude compound was purified by column chromatography eluting with 60 - 100% EtOAc/hexanes over 500 mL. Fractions were pooled after checking TLC. The solvent was removed under reduced pressure to give the title compound (0.069g, 67%) in pure form. ‘H NMR (400 MHz, CDC13, 56 °C) ö 9.07, 7.82, 7.64- 7.54, 7.49, 7.40, 7.27 - 7.19, 4.19 - 3.27, 2.68, 2.25, 1.95 & 1.71 - 1.43.

Reference： [1]Current Patent Assignee: MICHIGAN STATE UNIVERSITY - WO2016/73847, 2016, A2 Location in patent: Paragraph 00184

3
[ 1002535-21-8 ]
[ 1922099-99-7 ]
[ 1922099-00-0 ]

Yield	Reaction Conditions	Operation in experiment
15%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃;	51 Example 51: (3-(1H-pyrazol-4-yl)phenyl)(5-((4-chlorophenoxy)methyl)-3,3- difluoropiperidin-1-yl)methanone [00226] To a solution of 5-((4-chlorophenoxy)methyl)-3,3-difluoropiperidine (48 mg, 0.18 mmol) in THF (2 ml) was added 3-(1H-pyrazol-4-yl)benzoic acid (34 mg, 0.18 mmol), N-(3- dimethylaminopropyl)-N ‘-ethylcarbodiimide hydrochloride (53 mg, 0.28 mmol), N,Ndiisopropylethylamine (0.096 ml, 0.55 mmol), and 4-(dimethylamino)pyridine (4.5 mg, 0.037 mmol). The reaction stuffed at room temperature overnight. The reaction was diluted with ethyl acetate and washed with saturated sodium carbonate solution and brine. The organic layer was dried over magnesium sulfate, filtered, and concentrated. The crude residue was purified by column chromatography eluting with 0-5% methanol in dichloromethane to afford the title compound as a white amorphous solid (12 mg, yield 15%). ‘H NMR (400 MHz, CDC13, 55 °C) ö 10.39, 7.84, 7.56, 7.41, 7.27, 7.22, 7.67, 4.38, 4.25, 3.91, 3.40, 3.08, 2.45, 2.35, 1.99.

Reference： [1]Current Patent Assignee: MICHIGAN STATE UNIVERSITY - WO2016/73847, 2016, A2 Location in patent: Paragraph 00226

4
[ 1002535-21-8 ]
[ 787546-33-2 ]
[ 1922098-80-3 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran

Reference： [1]Hutchings, Kim M.; Lisabeth, Erika M.; Rajeswaran, Walajapet; Wilson, Michael W.; Sorenson, Roderick J.; Campbell, Phillip L.; Ruth, Jeffrey H.; Amin, Asif; Tsou, Pei-Suen; Leipprandt, Jeffrey R.; Olson, Samuel R.; Wen, Bo; Zhao, Ting; Sun, Duxin; Khanna, Dinesh; Fox, David A.; Neubig, Richard R.; Larsen, Scott D. [Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 8, p. 1744 - 1749]

5
[ 1002535-21-8 ]
[ 1922099-74-8 ]
[ 1922099-54-4 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran

6
[ 1002535-21-8 ]
[ 2227428-66-0 ]
[ 2227427-13-4 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 4h;	Final coupling: compounds 11, 20-29 General procedure: (S)-2-amino-N-(1-cyanocyclopropyl)-3-(pyridin-3-yl)propanamide (1 Eq.) acid (1 Eq.) and HATU (1.2 Eq.) were dissolved in DMF (0.145 M). DIPEA (4 Eq.) was added dropwise at room temperature and mixture stirred for 4H. The mixture was charged on a Si-CO3 cartridge (2 g) and eluted with MeOH. Volatiles were removed and crude purified by preparative Rp HPLC (MeCN/Water + 0.1% TFA).

Reference： [1]Nizi, Emanuela; Sferrazza, Alessio; Fabbrini, Danilo; Nardi, Valentina; Andreini, Matteo; Graziani, Rita; Gennari, Nadia; Bresciani, Alberto; Paonessa, Giacomo; Harper, Steven [Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 9, p. 1540 - 1544]

7
[ 1002535-21-8 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: indium(III) chloride With sodium tetrahydroborate In water at -1℃; Stage #2: 3-(1-H-pyrazole-4-yl)benzoic acid In water at -1℃; for 38.5h; Sonication;	2.1-2.2 Add 64ml of polyvinyl alcohol aqueous solution (concentration 0.1g/ml, of which polyethylene is 0.145mol),Add 3.75ml indium trichloride aqueous solution (concentration 0.8g/ml,Among them, 0.016mol of indium), stir at -1°C for 1.5h; keep stirring,To the above solution was added 37.344g of freshly prepared NaBH4 aqueous solution (concentration 9wt%,Among them, NaBH 40.09 mol) to form PVA-In nanosol;2) Disperse 3.952g/0.021mol 3-(1H-pyrazol-4-yl)benzoic acid in 39.517ml water, sonicate (frequency 1750Hz) for 33h, and then add it to the PVA-In nanosol prepared in step 1). Continue to stir at -1°C for 5.5 hours, then centrifuge, wash with deionized water 4 times,Dry at 100°C for 4 hours, then transfer to a roasting furnace and roast at 410°C for 4 hours,An In-MOF catalyst is obtained. (The mass fraction of indium in the catalyst is about 17.985wt%)

Reference： [1]Current Patent Assignee: WANHUA CHEMICAL GROUP CO LTD - CN111848448, 2020, A Location in patent: Paragraph 0070-0072

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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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
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H221	Flammable gas
H222	Extremely flammable aerosol
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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
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
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
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
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. 1002535-21-8 ] {[proInfo.proName]}

Quality Control of [ 1002535-21-8 ]

Related Doc. of [ 1002535-21-8 ]

Product Details of [ 1002535-21-8 ]

Calculated chemistry of [ 1002535-21-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1002535-21-8 ]

Application In Synthesis of [ 1002535-21-8 ]

[ 1002535-21-8 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 1002535-21-8 ]

Aryls

Carboxylic Acids

Related Parent Nucleus of [ 1002535-21-8 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 1002535-21-8 ]

Related Parent Nucleus of
[ 1002535-21-8 ]