N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine

Basic Information

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CAS Number

3303-84-2

Molecular Formula

C8H15NO4

Molecular Weight

189.21 g/mol

EINECS

221-979-2

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Melting Point

76-78 °C

Boiling Point

333.9±25.0 °C(Predicted)

Density

1.129±0.06 g/cm3(Predicted)

Flash Point

155.7℃

Vapor Pressure

0.0±1.5 mmHg at 25°C

SMILES

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CC(C)(C)OC(=O)NCCC(=O)O

InChI

InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)

InChIKey

WCFJUSRQHZPVKY-UHFFFAOYSA-N

LogP

0.9858

pKa

4.46±0.10(Predicted)

Topological Polar Surface Area

75.63 Å²

Hydrogen Bond Donor/Acceptor

2 / 5

Complexity

195

Safety Information

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Hazard Statement

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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

NS00015144
N-(t-butoxycarbonyl)-beta-alanine
3-((TERT-BUTOXYCARBONYL)AMINO)PROPANOIC ACID
3-BOC-aminopropanoic acid
3-(tert-butoxycarbonylamino)propionic acid
Boc-beta -Ala-OH
3-(tert-butoxycarbonyl-amino)propanoic acid
3-(t-Butoxycarbonylamino)propionic-acid
Boc-b-Ala-OH
Boc-betaAla-OH
N-Boc- beta -alanine
DS-13911
HY-W015231
BP-13388
B2176
3-tert-Butoxycarbonylaminopropionic acid
N-[(1,1-Dimethylethoxy)carbonyl]-alanine
n-tert-butoxycarbonyl-beta-alanine
A-Ala-OH
Boc-A-Ala-OH
J-300317
Q-200738
N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine
BocbetaAla
3303-84-2
WCFJUSRQHZPVKY-UHFFFAOYSA-N
3-{[(tert-butoxy)carbonyl]amino}propanoic acid
3-(tert-butoxycarbonylamino)propanoic acid
N-tert.-butyloxycarbonyl beta-alanine
EN300-18940
Z99599240

MDL Number

MFCD00037291

EC Number

221-979-2

Customs Code

29241990

FAQ

What is N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2)?

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) is a protected amino acid derivative used in organic synthesis. It contains a beta-alanine moiety linked to a tert-butoxycarbonyl (Boc) group via an amide bond. The compound is a white solid with moderate solubility in polar solvents and exhibits stability under standard conditions. Its chemical structure makes it valuable for peptide synthesis and pharmaceutical research.

What are the main uses of N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2)?

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) is primarily used as an intermediate in pharmaceutical and chemical synthesis. It plays a key role in the production of drugs, particularly those involving amino acid-based compounds. Additionally, it is utilized in research for developing bioactive molecules and in industrial applications for creating specialty chemicals. Its Boc protection allows controlled release in subsequent reactions.

Is N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) safe?

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) is generally considered safe when handled properly. It has low toxicity but requires standard lab safety precautions, such as wearing gloves and goggles, and working in a well-ventilated area. Safety data sheets (SDS) recommend avoiding prolonged skin contact and inhalation. It is not classified as hazardous under major regulations but should follow general chemical handling guidelines.

How should N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) be stored?

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-beta-alanine (CAS: 3303-84-2) should be stored in a cool, dry place (below 25°C), away from light and moisture. Keep in a sealed container to prevent humidity exposure and avoid contact with incompatible materials. Proper storage ensures stability and prolongs shelf life, making it suitable for use in pharmaceutical and research settings.