CAS No.595-40-4,L-Isovaline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	595-40-4
Name:	L-Isovaline
Article Data:	5

Formula:	C₅H₁₁NO₂
Molecular Weight:	117.148
Synonyms:	(S)-2-Amino-2-methylbutanoic acid;Butanoic acid,2-amino-2-methyl-, (S)-;a-Methyl-L-a-aminobutyric acid;
Density:	1.07 g/cm³
Melting Point:	289.39°C (estimate)
Boiling Point:	213.641 °C at 760 mmHg
Flash Point:	83.008 °C
Safety:	24/25
PSA:	72.55000
LogP:	0.83440

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Specification

The L-Isovaline, with the CAS registry number 595-40-4, is also known as Butanoic acid, 2-amino-2-methyl-, (S)-. It belongs to the product categories of Pharmacetical; Amino Acid Derivatives; Valine [Val, V]. This chemical's molecular formula is C₅H₁₁NO₂ and molecular weight is 117.15. What's more, both its IUPAC name and systematic name are the same which is called (2S)-2-Amino-2-methylbutanoic acid. When you are dealing with this chemical, you should avoid contacting with skin and eyes.

Physical properties about L-Isovaline are: (1)ACD/LogP: 0.347; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -2.15; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.77 Å²; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 30.27 cm³; (15)Molar Volume: 109.4 cm³; (16)Polarizability: 12×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.07 g/cm³; (19)Flash Point: 83.008 °C; (20)Enthalpy of Vaporization: 49.582 kJ/mol; (21)Boiling Point: 213.641 °C at 760 mmHg; (22)Vapour Pressure: 0.063 mmHg at 25 °C.

Preparation of L-Isovaline: this chemical can be prepared by (3S,6R)-N-1-(tert-butoxycarbonyl)-3-ethyl-6-isopropyl-3-methyl-5-phenyl-1,2,3,6-tetrahydro-2-pyrazinone. This reaction needs reagent hydrochloric acid at temperature of 150 °C. The reaction time is 3 days. The yield is 71 %.

L-Isovaline can be prepared by (3S,6R)-N-1-(tert-butoxycarbonyl)-3-ethyl-6-isopropyl-3-methyl-5-phenyl-1,2,3,6-tetrahydro-2-pyrazinone.

Uses of L-Isovaline: it is used to produce other chemicals. For example, it can react with di-tert-butyl dicarbonate to get Boc-S-EtA-OH. This reaction needs reagent NaOH and solvent dioxane at ambient temperature. The reaction time is 144 hours. The yield is 73 %.

L-Isovaline can react with di-tert-butyl dicarbonate to get Boc-S-EtA-OH.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)[C@]([NH3+])(C)CC
(2) InChI: InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1
(3) InChIKey: GCHPUFAZSONQIV-YFKPBYRVSA-N