H-Aib-OtBu?HCl supplier | CasNO.4512-32-7

Name
ALPHA-AMINOISOBUTYRIC ACID T-BUTYL ESTER
EINECS 1533716-785-6
CAS No. 4512-32-7
Article Data22
CAS DataBase
Density 0.948 g/cm³
Solubility
Melting Point
Formula C₈H₁₇NO₂
Boiling Point 180 °C at 760 mmHg
Molecular Weight 159.228
Flash Point 52.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Alanine,2-methyl-, tert-butyl ester (7CI,8CI);2-Amino-2-methylpropionic acidtert-butyl ester;tert-Butyl 2-amino-2-methylpropanoate;tert-Butyl2-amino-2-methylpropionate;tert-Butyl a-aminoisobutyrate;a-Methylalaninetert-butyl ester;H-Aib-OtBu·HCl;
PSA 52.32000
LogP 1.76570

H-Aib-OtBu?HCl Specification

This chemical is called H-Aib-OtBu?HCl, and its CAS registry number is 4512-32-7. With the molecular formula of C₈H₁₇NO₂, its molecular weight is 159.23. Additionally, it should be sealed at the temperature of 0°C.

Other characteristics of the H-Aib-OtBu?HCl can be summarised as followings: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 19.55; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 44.35 cm³; (15)Molar Volume: 167.8 cm³; (16)Polarizability: 17.58×10^-24cm³; (17)Surface Tension: 30.4 dyne/cm; (18)Density: 0.948 g/cm³; (19)Flash Point: 52.6 °C; (20)Enthalpy of Vaporization: 41.63 kJ/mol; (21)Boiling Point: 180 °C at 760 mmHg; (22)Vapour Pressure: 0.916 mmHg at 25°C.

Production method of this chemical: The H-Aib-OtBu?HCl could be obtained by the reactant of benzyloxycarbonyl-a-aminoisobutyric acid tert-butyl ester. This reaction needs the reagent of H₂, the solvent of methanol, and the catalyst of Pd/C. The yield is 75 %.

Uses of this chemical: The H-Aib-OtBu?HCl could react with Tfa-Aib-OAc, and obtain the N-trifluoroacetyl-α-aminoisobutyryl-α-aminoisobutyric acid tert-butyl ester. This reaction needs the solvent of acetonitrile. The yield is 95 %.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC(C)(C)C)C(N)(C)C
2.InChI: InChI=1/C8H17NO2/c1-7(2,3)11-6(10)8(4,5)9/h9H2,1-5H3
3.InChIKey: LSVYCJILORYVCD-UHFFFAOYAS

Product Name

ALPHA-AMINOISOBUTYRIC ACID T-BUTYL ESTER

H-Aib-OtBu?HCl Specification

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