Methyl L-isoleucinate hydrochloride

The Methyl L-isoleucinate hydrochloride, with the CAS registry number 18598-74-8, is also known as L-Isoleucine methyl ester hydrochloride. It belongs to the product categories of Amino Acids; Amino Acids and Derivatives; Amino Acid Methyl Esters; Amino Acids (C-Protected); Biochemistry; A mino ester; Amino hydrochloride; Peptide Synthesis; Modified Amino Acids. Its EINECS number is 242-437-1. This chemical's molecular formula is C₇H₁₅NO₂^.HCl and molecular weight is 181.66. What's more, its systematic name is Methyl L-isoleucinate hydrochloride (1:1). This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, water and moisture.

Physical properties of Methyl L-isoleucinate hydrochloride are: (1)ACD/LogP: 0.925; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.24; (4)#H bond acceptors: 3; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 52.32 Å²; (8)Flash Point: 82.3 °C; (9)Enthalpy of Vaporization: 45.79 kJ/mol; (10)Boiling Point: 212.5 °C at 760 mmHg; (11)Vapour Pressure: 0.143 mmHg at 25°C.

Preparation: this chemical can be prepared by (2S,3S)-2-amino-3-methyl-pentanoic acid and methanol at the ambient temperature. This reaction will need reagent HCl(g) with the reaction time of 5 hours. The yield is about 94%.

Uses of Methyl L-isoleucinate hydrochloride: it can be used to produce 3-methyl-2-(4-nitro-imidazol-1-yl)-pentanoic acid methyl ester. It will need reagent NaHCO₃ and solvents H₂O, methanol with the reaction time of 8 hours. The yield is about 48%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It has a limited evidence of a carcinogenic effect. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CCC(C)[C@H](N)C(=O)OC
(2)Std. InChI: InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5?,6-;/m0./s1
(3)Std. InChIKey: GGTBEWGOPAFTTH-PQAGPIFVSA-N