2-AMINO-3-PHENYLBUTANOIC ACID HYDROCHLORIDE

The Phenylalanine, b-methyl-, hydrochloride (1:1), with the CAS registry number 80997-87-1, is also known as 2-Amino-3-phenylbutanoicacidhydrochloride. Its EINECS number is 279-646-2 and its systematic name is b-Methylphenylalanine hydrochloride (1:1). This chemical's molecular formula is C₁₀H₁₄ClNO₂ and molecular weight is 215.68. What's more, it belongs to the product categories of Peptide Synthesis; Phenylalanine Derivatives; Unnatural Amino Acid Derivatives. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. It should be ensured that the workshop is well ventilated or equipped with exhaust device and it should be protected from strong oxidizers.

Physical properties of Phenylalanine, b-methyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 63.32 Å²; (11)Flash Point: 158.4 °C; (12)Enthalpy of Vaporization: 61.4 kJ/mol; (13)Boiling Point: 338.4 °C at 760 mmHg; (14)Vapour Pressure: 3.85E-05 mmHg at 25°C; (15)Rotatable Bond Count: 3; (16)Topological Polar Surface Area: 63.3; (17)Heavy Atom Count: 14; (18)Complexity: 176; (19)Covalently-Bonded Unit Count: 2.

Uses of Phenylalanine, b-methyl-, hydrochloride (1:1): it can be used to produce 4-methyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid; hydrochloride at the temperature of 110 °C. It will need reagent HCl and solvent H₂O. The yield is about 72.2%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC=CC=C1)C(C(=O)O)N.Cl
(2)InChI: InChI=1S/C10H13NO2.ClH/c1-7(9(11)10(12)13)8-5-3-2-4-6-8;/h2-7,9H,11H2,1H3,(H,12,13);1H
(3)InChIKey: SGKWQBMDOXGYAA-UHFFFAOYSA-N