CAS No.52788-02-0,H-ALA-BETA-ALA-OH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52788-02-0
Name:	H-ALA-BETA-ALA-OH
Article Data:	2

Formula:	C₆H₁₂N₂O₃
Molecular Weight:	160.173
Synonyms:	b-Alanine, N-L-alanyl-;L-Alanine-b-alanine;L-Alanyl-b-alanine;3-(2-aminopropanoylamino)propanoic acid;alanyl-β-alanine;
EINECS:	1533716-785-6
Density:	1.211
Boiling Point:	421.3 °C at 760 mmHg
Flash Point:	208.6 °C
PSA:	92.42000
LogP:	0.01570

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Specification

The L-Alanyl-alpha-alanine, with the CAS registry number 69756-53-2, has the IUPAC name of 3-(2-aminopropanoylamino)propanoic acid. It is also called alanyl-β-alanine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₁₂N₂O₃.

The characteristics of L-Alanyl-alpha-alanine are as followings: (1)ACD/LogP: -1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.13; (4)ACD/LogD (pH 7.4): -4.22; (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: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.85 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 38.52 cm³; (15)Molar Volume: 132.1 cm³; (16)Polarizability: 15.27×10^-24cm³; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.211 g/cm³; (19)Flash Point: 208.6 °C; (20)Enthalpy of Vaporization: 74.07 kJ/mol; (21)Boiling Point: 421.3 °C at 760 mmHg; (22)Vapour Pressure: 2.8E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NCCC(=O)O)C(N)C
(2)InChI: InChI=1/C6H12N2O3/c1-4(7)6(11)8-3-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)
(3)InChIKey: LHMWTJPMNYKPGC-UHFFFAOYAO