Name: L-Alanylglycine methyl ester
SKU: 51513-59-8

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Basic Information

Molecular Structure:
CAS No.:	51513-59-8
Name:	L-Alanylglycine methyl ester
Article Data:	13

Formula:	C₆H₁₂N₂O₃
Molecular Weight:	160.173
Synonyms:	Glycine,N-L-alanyl-, methyl ester;Alanylglycine methyl ester;
Density:	1.135 g/cm³
Boiling Point:	296.3 °C at 760 mmHg
Flash Point:	133 °C
PSA:	81.42000
LogP:	-0.28600

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Specification

The Alanylglycine methyl ester, with the CAS registry number 51513-59-8, is also known as L-Alanylglycine methyl ester. This chemical's molecular formula is C₆H₁₂N₂O₃ and molecular weight is 160.17. Its systematic name is called methyl alanylglycinate.

Physical properties about this chemical are: (1)ACD/LogP: -1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.23; (4)ACD/LogD (pH 7.4): -1.58; (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): 2.13; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 38.73 cm³; (14)Molar Volume: 141 cm³; (15)Surface Tension: 40.1 dyne/cm; (16)Density: 1.135 g/cm³; (17)Flash Point: 133 °C; (18)Enthalpy of Vaporization: 53.6 kJ/mol; (19)Boiling Point: 296.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00145 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCC(=O)OC)C(N)C
(2)InChI: InChI=1/C6H12N2O3/c1-4(7)6(10)8-3-5(9)11-2/h4H,3,7H2,1-2H3,(H,8,10)
(3)InChIKey: SEGPJFKYVJYBFH-UHFFFAOYAL