ChemicalBook--->CAS DataBase List--->2304-94-1

2304-94-1

2304-94-1 Structure

2304-94-1 Structure
IdentificationMore
[Name]

Carbobenzyloxy-beta-alanine
[CAS]

2304-94-1
[Synonyms]

BENZYLOXYCARBONYL-BETA-ALANINE
carbobenzyloxy-beta-alanine
CBZ-BETA-ALANINE
CBZ-BETA-ALA-OH
N-BENZYLOXYCARBONYL-BETA-ALANINE
N-BETA-CARBOBENZOXY-BETA-ALANINE
N-BETA-CBZ-BETA-ALANINE
N-CARBOBENZOXY-BETA-ALANINE
N-CBZ-BETA-ALANINE
RARECHEM AL CF 0961
Z-BETA-ALANINE
Z-BETA-ALA-OH
Z-GLY(C*CH2)-OH
Z-NH-(CH2)2-COOH
N-Cbz-β-alanine
N-CBZ-B-ALANINE CRYSTALLINE
CBZ-SS-ALA-OH
Z-SS ALA
Z-SS-ALA-OH
Cbz--alanine
[EINECS(EC#)]

218-967-4
[Molecular Formula]

C11H13NO4
[MDL Number]

MFCD00037292
[Molecular Weight]

223.23
[MOL File]

2304-94-1.mol
Chemical PropertiesBack Directory
[Melting point ]

100-105°C
[Boiling point ]

435.9±38.0 °C(Predicted)
[density ]

1.249±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[solubility ]

Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
[form ]

Powder
[pka]

4.45±0.10(Predicted)
[color ]

White
[BRN ]

1882542
[InChIKey]

GEVGRLPYQJTKKS-UHFFFAOYSA-N
[CAS DataBase Reference]

2304-94-1(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)
GHS05,GHS07
[Signal word ]

Danger
[Hazard statements ]

H302-H318
[Precautionary statements ]

P280i-P310a-P280-P305+P351+P338
[Hazard Codes ]

Xn
[Risk Statements ]

R22:Harmful if swallowed.
R41:Risk of serious damage to eyes.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S39:Wear eye/face protection .
[WGK Germany ]

2
[HazardClass ]

IRRITANT
[HS Code ]

29242990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Benzyl chloroformate-->β-Alanine-->Water-->Sodium hydroxide-->Ethanol
[Preparation Products]

H-beta-Ala-OtBu HCl-->Benzyl N-(3-hydroxypropyl)carbamate-->Benzyl 2-bromoethylcarbamate-->Carbamic acid, N-(3-iodopropyl)-, phenylmethyl ester
Hazard InformationBack Directory
[Chemical Properties]

White powder
[Uses]

N-Carbobenzoxy-β-alanine has been utilized for various synthesis applications including palladium-catalyzed asymmetric allylation of?β-diketones, branched linker that can increase the potency of doxorubicin immunoconjugates, and diacridines that intercalate nucleic acids and inhibit DNA synthesis.
[Synthesis]

Benzyl chloroformate

501-53-1

β-Alanine

107-95-9

Carbobenzyloxy-beta-alanine

2304-94-1

In a 250 mL round-bottomed flask equipped with a magnetic stirrer and a dropping funnel, 0.1 mol of β-alanine (3-aminopropionic acid) was dissolved in 25 mL of ethanol. Subsequently, a 100 mL aqueous solution of 8.8 g (0.22 mol) NaOH was added and stirred until complete dissolution. The reaction mixture was cooled to 0°C in an ice water bath and 27.4 g (0.15 mol) of benzyl chloroformate was added dropwise over 30 minutes. The reaction was kept stirred at 0°C for 3 hours. Upon completion of the reaction, about 100 mL of water was added and the mixture was transferred to a dispensing funnel. The aqueous phase was extracted with ether (3 x 50 mL) and after separation of the aqueous phase was acidified with 3 N HCl to pH=1 while cooling in an ice bath. If a precipitate was formed, it was filtered and washed with water and dissolved in 100 mL of chloroform. The chloroform solution was dried with sodium sulfate for 2 h. The desiccant was removed by filtration and concentrated under reduced pressure. The residue was washed with hexane and dried overnight in P2O5 under vacuum. If no precipitate formed or to increase the yield, the acidified aqueous phase was extracted with chloroform (2 x 50 mL), the chloroform layers were combined and washed with water (50 mL), and the subsequent treatment was the same as that of the chloroform solution of the precipitate. All products were analyzed by TLC: silica gel 60 aluminum plate, chloroform-methanol (4:1 v/v) as eluent, and color developer as a mixture of 4-methoxybenzaldehyde (10 mL), anhydrous ethanol (200 mL), 98% sulfuric acid (10 mL), and glacial acetic acid (2 mL), and the color was developed by heating the mixture at 150-180°C after spraying.

[References]

[1] Journal of Organic Chemistry, 2007, vol. 72, # 16, p. 6162 - 6170
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 2, p. 533 - 548
[3] Beilstein Journal of Organic Chemistry, 2009, vol. 5,
[4] Tetrahedron, 2001, vol. 57, # 30, p. 6487 - 6496
[5] Chemical Communications, 2011, vol. 47, # 37, p. 10341 - 10343
Spectrum DetailBack Directory
[Spectrum Detail]

Carbobenzyloxy-beta-alanine(2304-94-1)MS
Carbobenzyloxy-beta-alanine(2304-94-1)13CNMR
Carbobenzyloxy-beta-alanine(2304-94-1)IR1
Carbobenzyloxy-beta-alanine(2304-94-1)IR2
Carbobenzyloxy-beta-alanine(2304-94-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

2304-94-1(sigmaaldrich)
[TCI AMERICA]

N-Carbobenzoxy-beta-alanine,>98.0%(T)(2304-94-1)
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