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2140-53-6

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Basic Information
CAS No.: 2140-53-6
Name: H-BETA-ALA-BETA-ALA-OH
Article Data: 2
Molecular Structure:
Molecular Structure of 2140-53-6 (H-BETA-ALA-BETA-ALA-OH)
Formula: C6H12N2O3
Molecular Weight: 160.173
Synonyms: 3-(3-Amino-propionylamino)-propionic acid;
Density: 1.215 g/cm3
Melting Point: 212 °C
Boiling Point: 448.2 °C at 760 mmHg
Flash Point: 224.9 °C
PSA: 92.42000
LogP: 0.01730
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Specification

The beta-Alanine, N-beta-alanyl-, with the CAS registry number of 2140-53-6, is also known as 3-(3-Amino-propionylamino)-propionic acid. This chemical's molecular formula is C6H12N2O3 and molecular weight is 160.17. What's more, its IUPAC name is 3-(3-Aminopropanoylamino)propanoic acid.

Physical properties about the beta-Alanine, N-beta-alanyl- are: (1)ACD/LogP: -1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): -4.33; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 49.85 Å2; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 38.57 cm3; (14)Molar Volume: 131.8 cm3; (15)Surface Tension: 52.4 dyne/cm; (16)Density: 1.215 g/cm3; (17)Flash Point: 224.9 °C; (18)Enthalpy of Vaporization: 77.47 kJ/mol; (19)Boiling Point: 448.2 °C at 760 mmHg; (20)Vapour Pressure: 2.77E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCC(=O)O)CCN
(2) InChI: InChI=1/C6H12N2O3/c7-3-1-5(9)8-4-2-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)
(3) InChIKey: DWCSTCCKNZMDHA-UHFFFAOYAB