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3059-97-0

Basic Information
CAS No.: 3059-97-0
Name: D-Isovaline
Molecular Structure:
Molecular Structure of 3059-97-0 (D-Isovaline)
Formula: C5H11NO2
Molecular Weight: 117.15
Synonyms: Isovaline,D- (8CI);(R)-Isovaline;a-Methyl-D-a-aminobutyric acid;
EINECS:
Density: 1.07 g/cm3
Melting Point: 276-278 °C (lit.)
Boiling Point: 213.6 °C at 760 mmHg
Flash Point: 83 °C
Solubility: freely soluble
Appearance: White needles or crystalline powder
Hazard Symbols:
Risk Codes:
Safety: 24/25
Transport Information:
PSA: 63.32000
LogP: 0.89870
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Specification

The D-Isovaline, belongs to the following product categories: (1)Amino Acid Derivatives; (2)Valine [Val, V]. It has the systematic name of D-isovaline. And its IUPAC name is (2R)-2-azaniumyl-2-methylbutanoate. This chemical is a kind of white needles or crystalline powder. When use it, avoid contact with skin and eyes.

Physical properties of D-Isovaline: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.3; (4)ACD/LogD (pH 7.4): -2.3; (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): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 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)Enthalpy of Vaporization: 49.58 kJ/mol; (19)Vapour Pressure: 0.0633 mmHg at 25°C.

Preparation: this chemical can be prepared by (R)-2-amino-4-benzylthio-2-methylbutanoic acid. This reaction will need reagent Ranney nickel and solvent H2O. The reaction time is 12 hour(s). The yield is about 71%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@](N)(C)CC
(2)InChI: InChI=1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
(3)InChIKey: GCHPUFAZSONQIV-RXMQYKEDBV
(4)Std. InChI: InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
(5)Std. InChIKey: GCHPUFAZSONQIV-RXMQYKEDSA-N