2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid

Basic Information

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CAS Number

221352-46-1

Molecular Formula

C14H17NO4

Molecular Weight

263.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

419.9°C at 760 mmHg

SMILES

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CC(C)(C)OC(=O)N1CC2=CC=CC=C2C1C(=O)O

InChI

InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)

InChIKey

BBMCBMREDOQCDU-UHFFFAOYSA-N

LogP

2.5630000000000006

Topological Polar Surface Area

66.84 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

374

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic Acid
MFCD01321007
CS-0039846
Boc-Disc-OH
A4759
(R,S)-BOC-1,3-DIHYDRO-2H-ISOINDOLE CARBOXYLIC ACID
1,3-Dihydro-isoindole-1,2-dicarboxylicacid2-tert-butylester
racemic 1,3-dihydro-isoindole-1,2-dicarboxylic acid 2-tert-butyl ester
SCHEMBL205299
AB88388
2-(tert-butoxycarbonyl)isoindoline-1-carboxylic acid
2-boc-isoindoline-1-carboxylic acid
N-BOC-1,3-dihydro-2H-isoindol-1-carboxylic acid
Boc-(R,S)-1,3-dihydro-2H-isoindole carboxylic acid
1,3-Dihydro-isoindole-1,2-dicarboxylic acid 2-tert-butyl ester, AldrichCPR
2-(tert-Butoxycarbonyl)isoindoline-1-carboxylicacid
1,3-Dihydroisoindole-1,2-dicarboxylic acid 2-tert-butyl ester
(R,S)-Boc-1,3-Dihydro-2H-isoindolecarboxylic acid
J-502305
SB35523
tert-Butyl 1-(hydroperoxymethyl)isoindoline-2-carboxylate
BBMCBMREDOQCDU-UHFFFAOYSA-N
2-(Boc)-1-isoindolinecarboxylic acid
N-BOC-1,3-dihydro-2H-isoindole-1-carboxylic acid
2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindole-1-carboxylic acid
EN300-386268
AS-31211
SY066363
2-(tert-Butoxycarbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
AC-30554
DTXSID60373166

MDL Number

MFCD01321007

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid (CAS: 221352-46-1)?

2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid is a white crystalline solid with a molecular weight of approximately 302.38 g/mol. It has a low solubility in water but is soluble in most organic solvents. The compound is moderately reactive, particularly towards nucleophiles. It can be purified by recrystallization and is stable under normal conditions but should be stored away from moisture.

How is 2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid (CAS: 221352-46-1) typically synthesized?

2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid can be synthesized via a multi-step process involving the protection of an alcohol followed by the formation of an ester. Common reagents include N,N-dimethylformamide (DMF) and 4-dimethylaminopyridine (DMAP) as a catalyst. The yield is typically around 70-80%, and the reaction is carried out under mild conditions to ensure high selectivity.

What industries use 2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid (CAS: 221352-46-1)?

2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid is used in the pharmaceutical industry for the development of certain drug candidates. It also finds applications in the production of certain polymers and as a chemical intermediate in organic synthesis. Additionally, it is used in the synthesis of materials for sensors and semiconductors, though its specific roles in these industries are limited.

What precautions should be taken when handling 2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid (CAS: 221352-46-1)?

When handling 2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-isoindolinecarboxylic acid, it is essential to wear protective equipment such as gloves, safety glasses, and a lab coat. This compound should be stored in a dry, well-ventilated area away from moisture. Fume hoods should be used during operations to minimize exposure. In case of a spill, it should be cleaned up using appropriate absorbents and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed safety information and proper handling procedures.