[ CAS No. 30741-72-1 ] {[proInfo.proName]}

Name: 30741-72-1|3-(2,5-Dioxo-4-phenylimidazolidin-4-yl)propanoic acid|95%
Brand: Ambeed
SKU: A227200
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DV 2D 3D

3d Animation Molecule Structure of 30741-72-1

Structure of 30741-72-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30741-72-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 30741-72-1 ]

SDS Specification

Alternatived Products of [ 30741-72-1 ]

Product Details of [ 30741-72-1 ]

CAS No. :	30741-72-1	MDL No. :	MFCD08445744
Formula :	C₁₂H₁₂N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUWPCCQWDIAGAJ-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	236331
Synonyms :

Calculated chemistry of [ 30741-72-1 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.21
TPSA :	95.5 Å²

Pharmacokinetics

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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.3 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.14 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.128 mg/ml ; 0.000518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Safety of [ 30741-72-1 ]

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 [ 30741-72-1 ]

* 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 [ 30741-72-1 ]
Downstream synthetic route of [ 30741-72-1 ]

[ 30741-72-1 ] Synthesis Path-Upstream 1~1

1
[ 1066-33-7 ]
[ 2051-95-8 ]
[ 30741-72-1 ]

Reference： [1] Patent: WO2004/11448, 2004, A1, . Location in patent: Page 75

[ 30741-72-1 ] Synthesis Path-Downstream 1~8

1
3-(2,5-dioxo-4-phenyl-imidazolidin-4-yl)-propionitrile [ No CAS ]
[ 30741-72-1 ]

Reference： [1]Journal of Organic Chemistry,1949,vol. 14,p. 602,603

2
[ 30741-72-1 ]
[ 126455-17-2 ]

Reference： [1]Journal of Pharmaceutical Sciences,1975,vol. 64,p. 1855 - 1858

4
potassium cyanide [ No CAS ]
[ 1066-33-7 ]
[ 2051-95-8 ]
[ 30741-72-1 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In ethanol; water; at 60℃;	A mixture of 3-benzoylpropionic acid (2.26 g), [NH4HC03] (3.63 g), and KCN (1.03 g) in a solution of 5 mL [ETOH] and 4 mL conc. NH4OH was heated to 60 C in an oil bath under a reflux condenser overnight. Water was added and the mixture extracted with ether, acidified with concentrated [HC1,] extracted with EtOAc and then CH2C12. The extracts of the acidified aqueous were reduced in vacuo to yield crude 2,5-dioxo-4-phenylimidazolidin-4-yl] propanoic acid.

Reference： [1]Patent: WO2004/11448,2004,A1 .Location in patent: Page 75

5
[ 30741-72-1 ]
[ 194608-95-2 ]
rac-3-[2,5-dioxo-4-phenyl-1-(3-[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)imidazolidin-4-yl]propanoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In DMF (N,N-dimethyl-formamide);	A mixture of [7-PROPYL-3-TRIFLUOROMETHYL-6- (3-BROMOPROPYLOXY)-1,] 2- benzisoxazole (54 mg), crude 2,5-dioxo-4-phenylimidazolidin-4-yl] propanoic acid (56 mg), and [CS2C03] (95 mg) in 3.0 mL DMF was allowed to react overnight. After aqueous workup, the mixture was separated by preparative scale TLC (40% EtOAc in hexanes with 1% [MEOH] added) to give the titled compound. Selected Signals: 1H NMR (400 MHz ; [CDC13)] 8 8.25 (s, 1H) ; 7.58 (d, [1H,] J=8.5 Hz); 7.54-7. 52 Hz (m, 2H); 7.43-7. 35 (m, 4H); 7.06 (d, [1H,] J=9.0 Hz); 4.32 (td, 2H, [JE=6.] 2 Hz, [J2=1.] 3 Hz) ; 4.16 (t, 2H, J=6.0 Hz); 2.92 (t, 2H, J=7.5 Hz) ; 2.53 (t, 2H, J=7.0 Hz); 2.45-2. 35 (m, 2H); 2.18 (p, 2H, J=6.5 Hz) ; 1.71 (sextet, 2H, 7.5 Hz); 0.97 (t, 3H, J=7.5 [HZ).]

Reference： [1]Patent: WO2004/11448,2004,A1 .Location in patent: Page 75

6
[ 30741-72-1 ]
1-(4-chloro-2-methylphenyl)piperazine hydrochloride [ No CAS ]
5-[3-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-phenylimidazolidine-2,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; at 20℃;	A solution of acid (1 eq.), Et3N (3 to 4 eq.), HOBt (0.1 to 1.1 eq.) in DMF (or DCM) is stirred at r.t.. EDC.HC1 (1 to 1.2 eq.) is added, then amine (0.95 to 2 eq.) is added and the reaction mixture is stirred at r.t. for 5h to 2 days. The reaction mixture is partitioned between DCM (or EtOAC) and water, extracted with DCM (or EtOAc). The combined organic layers are washed with water and brine, dried over anhydrous Na2S04 (or MgS04), filtered, concentrated in vacuo and purified by flash chromatography on silica gel or preparative LCMS to afford the expected amide.

Reference： [1]Patent: WO2016/102347,2016,A1 .Location in patent: Paragraph 0388

7
[ 30741-72-1 ]
[ 13078-12-1 ]
5-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-phenylimidazolidine-2,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 24h;	A flask is charged with 3-(2,5-dioxo-4-phenyl-imidazolidin-4-yl)propionic acid (77 mg, 0.31 mmol, 1 eq.), l-(4-chloro-phenyl)-piperazine dihydrochloride (126 mg, 0.47 mmol, 1.5 eq.) and DMF DCM (lmL/4mL). Et3N (169 mu,, 1.25 mmol, 4 eq.) and PS-Mukaiyama reagent (load 1.17 mmol g, 540 mmg, 0.63 mmol, 2 eq.) are added and the reaction mixture is stirred at r.t. for 24h. Reaction mixture is filtered, washed with DCM and the filtrate is concentrated in vacuo and purified by preparative LCMS to afford the expected product. LCMS: MW (calcd): 427; m/z MW (obsd): 427-429 (M+H).

Reference： [1]Patent: WO2016/102347,2016,A1 .Location in patent: Paragraph 0297

8
[ 771-99-3 ]
[ 30741-72-1 ]
5-(3-oxo-3-(4-phenylpiperidin-1-yl)propyl)-5-phenylimidazolidine-2,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A solution of 3-(4-Phenyl-2,5-dioxo-imidazolidin-4-yl)propionic acid (30mg, 0.12 mmol, 1 eq.), TEA (51 jiL, 0.35 mmol, 3eq.) and HOBT (18mg, 0.13 mmol, 1.1 eq) in DMF is stirred at room temperature for 5 mm. EDC-HC1 (28mg, 0.1 Smmol, 1.2 eq) is then added and the mixture is stirred at room temperature for 15 mm. 4-phenylpiperidine in solution in minimum amount of DMF is then added, and the reaction mixture is stirred at room temperature overnight. Solvent are evaporated under reduced pressure, and crude compound is then purified by LC/MS preparative purification, to afford expected Cpd 3. LCMS: MW (calcd): 391; m/z MW (obsd): 392 (M+H).

Reference： [1]Patent: WO2017/211667,2017,A1 .Location in patent: Paragraph 0244; 0245

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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
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
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
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
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H361d	Suspected of damaging the unborn child
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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. 30741-72-1 ] {[proInfo.proName]}

Quality Control of [ 30741-72-1 ]

Related Doc. of [ 30741-72-1 ]

Product Details of [ 30741-72-1 ]

Calculated chemistry of [ 30741-72-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 30741-72-1 ]

Application In Synthesis of [ 30741-72-1 ]

[ 30741-72-1 ] Synthesis Path-Upstream 1~1

[ 30741-72-1 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 30741-72-1 ]

Aryls

Amides

Carboxylic Acids

Related Parent Nucleus of [ 30741-72-1 ]

Aliphatic Heterocycles

Imidazolidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 30741-72-1 ]

Related Parent Nucleus of
[ 30741-72-1 ]