Name: 4-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)BUTANOIC ACID
SKU: 3130-75-4

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Basic Information

Molecular Structure:
CAS No.:	3130-75-4
Name:	4-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)BUTANOIC ACID
Article Data:	88

Formula:	C₁₂H₁₁NO₄
Molecular Weight:	233.224
Synonyms:	2-Isoindolinebutyricacid, 1,3-dioxo- (6CI,7CI,8CI);4-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)butyric Acid;4-Phthalimidobutanoic acid;4-Phthalimidobutyric acid;N-Phthalyl-g-aminobutyric acid;NSC 119133;g-Phthalimidobutyric acid;
EINECS:	200-589-5
Density:	1.389 g /cm³
Melting Point:	119-121 °C
Boiling Point:	442.1 °C at 760 mmHg
Flash Point:	221.2 °C
Hazard Symbols:	Xi
PSA:	74.68000
LogP:	1.08530

Synthetic route

: 85-44-9
phthalic anhydride

: 56-12-2
4-amino-n-butyric acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
at 170℃; for 6h;	100%
at 180℃;	94%
In neat (no solvent) at 170℃; for 3h; Inert atmosphere; Schlenk technique;	94%

: 1074-82-4
potassium phtalimide

: 56-12-2
4-amino-n-butyric acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
at 180℃; for 0.5h;	96%

: 88-99-3
benzene-1,2-dicarboxylic acid

: 56-12-2
4-amino-n-butyric acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
With propionic acid for 4h; Heating;	90%

: 136918-14-4
phthalimide

: 56-12-2
4-amino-n-butyric acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
In toluene for 3h; Product distribution / selectivity; Heating / reflux;	81%
With acetic acid for 3h;

: 22509-74-6
N-ethoxycarbonylphthalimide

: 56-12-2
4-amino-n-butyric acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
With sodium carbonate In water for 5h; Ambient temperature;	80%
With sodium carbonate for 1h;	48%
With sodium carbonate In water for 6h;	36%
With sodium carbonate In water at 20℃; for 3h;	21%

: 627-00-9
γ-chlorobutyric acid

: 1074-82-4
potassium phtalimide

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide	80%
In water; N,N-dimethyl-formamide	80%

: 340-90-9
N-phthaloyl-L-glutamic acid

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
In acetonitrile for 30h; Decarboxylation; Irradiation;	70%
In acetone at 20℃; for 12h; Irradiation;

: 292638-85-8
acrylic acid methyl ester

: 340-90-9
N-phthaloyl-L-glutamic acid

A: 3130-75-4
4-phthalimidobutyric acid

: 3-(2-carboxy-ethyl)-9b-hydroxy-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindole-1-carboxylic acid methyl ester

: 3-(2-carboxy-ethyl)-9b-hydroxy-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindole-1-carboxylic acid methyl ester

Conditions

Conditions	Yield
In acetonitrile for 30h; Cycloaddition; Irradiation;	A 5% B 20% C 41%

...Expand

: 96-48-0
4-butanolide

: 1074-82-4
potassium phtalimide

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
at 200℃;
With N,N-dimethyl-formamide

: 39739-03-2
4-(1,3-dioxo-1,3-dihydroisoindol-2-yl)-butyric acid methyl ester

: 3130-75-4
4-phthalimidobutyric acid

Conditions

Conditions	Yield
With sulfuric acid; water
With hydrogenchloride; water; acetic acid

Raw Materials

22509-74-6

39739-03-2

627-00-9

340-90-9

85-44-9

56-12-2

Downstream Products

56-12-2

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Specification

The IUPAC name of 4-Phthalimidobutyric acid is 4-(1,3-dioxoisoindol-2-yl)butanoic acid. With the CAS registry number 3130-75-4, it is also named as 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-butanoic acid. The product's classification codes are Drug / Therapeutic Agent; Reproductive Effect. In addition, its molecular formula is C₁₂H₁₁NO₄ and molecular weight is 233.22.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): -1.14; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.68; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 57.79 cm³; (14)Molar Volume: 167.7 cm³; (15)Surface Tension: 62.3 dyne/cm; (16)Density: 1.389 g/cm³; (17)Flash Point: 221.2 °C; (18)Melting Point: 119-121 °C; (19)Enthalpy of Vaporization: 73.72 kJ/mol; (20)Boiling Point: 442.1 °C at 760 mmHg; (21)Vapour Pressure: 1.36E-08 mmHg at 25 °C.

Preparation of 4-Phthalimidobutyric acid: this chemical can be prepared by the reaction of Phthalic acid anhydride with 4-Amino-butyric acid.

This reaction will occur at temperature of 180 °C. The yield is 94 %.

Uses of 4-Phthalimidobutyric acid: it can be used to produce 4-Phthalimido-butyryl chloride.

This reaction needs SOCl₂. The yield is 92 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2c1ccccc1C(=O)N2CCCC(=O)O
(2)InChI: InChI=1/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
(3)InChIKey: HMKSXJBFBVGLJJ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
(5)Std. InChIKey: HMKSXJBFBVGLJJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	327mg/kg (327mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Indian Journal of Experimental Biology. Vol. 27, Pg. 805, 1989.