[ CAS No. 1821-12-1 ] {[proInfo.proName]}

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Quality Control of [ 1821-12-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1821-12-1 ]

SDS Specification

Alternatived Products of [ 1821-12-1 ]

Product Citations

N-Arylpyrazole NOD2 Agonists Promote Immune Checkpoint Inhibitor Therapy

Griffin, Matthew E. ; Tsukidate, Taku ; Hang, Howard C. ACS Chem. Biol.,2023,18(6):1368-1377. DOI: 10.1021/acschembio.3c00085 PubMed ID: 37172210

Abstract: The characterization of microbiota mechanisms in health and disease has reinvigorated pattern recognition receptors as prominent targets for immunotherapy. Notably, our recent studies on Enterococcus species revealed peptidoglycan remodeling and activation of NOD2 as key mechanisms for microbiota enhancement of immune checkpoint inhibitor therapy. Inspired by this work and other studies of NOD2 activation, we performed in silico ligand screening and developed N-arylpyrazole dipeptides as novel NOD2 agonists. Importantly, our N-arylpyrazole NOD2 agonist is enantiomer-specific and effective at promoting immune checkpoint inhibitor therapy and requires NOD2 for activity in vivo. Given the significant functions of NOD2 in innate and adaptive immunity, these next-generation agonists afford new therapeutic leads and adjuvants for a variety of NOD2-responsive diseases.

Purchased from AmBeed: 1821-12-1 ; 14290-86-9 ; 220353-04-8 ; 241798-62-9 ; 288251-63-8 ; 241798-56-1

Product Details of [ 1821-12-1 ]

CAS No. :	1821-12-1	MDL No. :	MFCD00004403
Formula :	C₁₀H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	HOOCCH₂CH₂CH₂C₆H₅	InChI Key :	OBKXEAXTFZPCHS-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	4775
Synonyms :	4-PBA;Benzenebutyric acid	Chemical Name :	4-Phenylbutanoic acid

Calculated chemistry of [ 1821-12-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.6
TPSA :	37.3 ?2

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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.533 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.234 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.174 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 1821-12-1 ]

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 [ 1821-12-1 ]

* 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 [ 1821-12-1 ]
Downstream synthetic route of [ 1821-12-1 ]

[ 1821-12-1 ] Synthesis Path-Upstream 1~2

1
[ 1821-12-1 ]
[ 27913-58-2 ]

Yield	Reaction Conditions	Operation in experiment
42%	With sulfuric acid; iodine; acetic acid; periodic acid In water at 70℃; for 19 h;	A mixture of 4-phenylbutanoic acid (20.0 g, 121.8 mmol), H₅IO₆ (5.56 g, 24.4 mmol), iodine (13.30 g, 52.4 mmol), 10 M H₂SO₄ (5.0 mL), water (36 mL) and acetic acid (166 mL) was heated at 70° C. for 19 h. The reaction mixture was cooled and evaporated to dryness. The residue was dissolved in EtOAc (300 mL) and washed with aqueous Na₂S₂O₃ (2200 mL), brine (2200 mL), dried over Na₂SO₄, filtered, and evaporated to leave a yellow solid. The crude product was precipitated from EtOAc/hexane at 0° C. to afford product as light yellow solid (15.0 g, 42percent). ¹H NMR (400 MHz, CDCl₃) δ 11.0 (brs, 1H), 7.61 (d, J=8.4 Hz, 2H), 6.95 (d, J=8.0 Hz, 2H), 2.63 (t, J=7.6 Hz, 2H), 2.38 (t, J=7.6 Hz, 2H).

Reference： [1] Mendeleev Communications, 2015, vol. 25, # 2, p. 111 - 113
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5919 - 5924
[3] Patent: US2018/66298, 2018, A1, . Location in patent: Paragraph 0172; 0173; 0174
[4] Journal of the American Chemical Society, 1943, vol. 65, p. 1273,1274
[5] Patent: US2348231, 1940, ,

2
[ 1821-12-1 ]
[ 27913-58-2 ]

Reference： [1] Tetrahedron, 2004, vol. 60, # 32, p. 6945 - 6958
[2] Phytochemistry, 2013, vol. 96, p. 223 - 234

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Precautionary Statements-General
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P233	Keep container tightly closed.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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P281	Use personal protective equipment as required.
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P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
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P304	IF INHALED:
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P411
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
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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
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H261	In contact with water releases flammable gas
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H311	Toxic in contact with skin
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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

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[ CAS No. 1821-12-1 ] {[proInfo.proName]}

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