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1115-78-2

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Basic Information
CAS No.: 1115-78-2
Name: H-D-ALA-ALA-OH
Article Data: 17
Molecular Structure:
Molecular Structure of 1115-78-2 (H-D-ALA-ALA-OH)
Formula: C6H12N2O3
Molecular Weight: 160.173
Synonyms: Alanine,N-D-alanyl-, L- (8CI);L-Alanine, N-D-alanyl-;D-Alanyl-L-alanine;D-Alanylalanine;N-D-Alanyl-L-alanine;NSC 203792;
EINECS: 220-687-2
Density: 1.208 g/cm3
Boiling Point: 402.6 °C at 760 mmHg
Flash Point: 197.3 °C
PSA: 92.42000
LogP: 0.01410
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Specification

The L-Alanine, D-alanyl-, with the CAS registry number 1115-78-2, is also known as D-Alanylalanine. This chemical's molecular formula is C6H12N2O3 and molecular weight is 160.17. What's more, its IUPAC name is 2-(2-aminopropanoylamino)propanoic acid. 

Physical properties of L-Alanine, D-alanyl- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/KOC (pH 5.5): 1; (4)#H bond acceptors: 5; (5)#H bond donors: 4; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 92.42 Å2; (8)Index of Refraction: 1.492; (9)Molar Refractivity: 38.48 cm3; (10)Molar Volume: 132.5 cm3; (11)Surface Tension: 48.2 dyne/cm; (12)Density: 1.208 g/cm3; (13)Flash Point: 197.3 °C; (14)Enthalpy of Vaporization: 71.75 kJ/mol; (15)Boiling Point: 402.6 °C at 760 mmHg; (16)Vapour Pressure: 1.31E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C(=O)NC(C)C(=O)O)N
(2)InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
(3)InChIKey: DEFJQIDDEAULHB-UHFFFAOYSA-N