Boc-beta-alanine

The Boc-b-Ala-OH with CAS registry number of 3303-84-2 is also known as N-((1,1-Dimethylethoxy)carbonyl)-beta-alanine. The IUPAC name is 3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid. It belongs to product categories of Amino Acid Derivatives; Amino Acids; β-Alanine [β-Ala]; Boc-Amino Acids and Derivative; Boc-Amino Acid Series. Its EINECS registry number is 221-979-2. In addition, the formula is C₈H₁₅NO₄ and the molecular weight is 189.21. This chemical is a white crystalline powder and should be sealed in dry place away from light below 0 °C.

Physical properties about Boc-b-Ala-OH are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.34; (4)ACD/LogD (pH 7.4): -2.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 46.01 cm³; (14)Molar Volume: 167.5 cm³; (15)Surface Tension: 39.4 dyne/cm; (16)Density: 1.129 g/cm³; (17)Flash Point: 155.7 °C; (18)Enthalpy of Vaporization: 63.4 kJ/mol; (19)Boiling Point: 333.9 °C at 760 mmHg; (20)Vapour Pressure: 2.53E-05 mmHg at 25 °C.

Preparation of Boc-b-Ala-OH: it is prepared by reaction of b-alanine with Boc-on. The reaction needs reagent (C₂H₅)₃N and solvents acetone, H₂O at ambient temperature for 5 hours. The yield is about 92%.

Uses of Boc-b-Ala-OH: it is used to produce t-butoxycarbonyl-b-alanine 4-picolyl ester by reaction with pyridin-4-yl-methanol. The reaction occurs with reagent dicyclohexylcarbodi-imide and solvent CH₂Cl₂. The yield is about 83%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. Avoid contact with skin and eyes and do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(C)OC(=O)NCCC(=O)O
2. 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)
3. InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N