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CAS No.: | 58171-88-3 |
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Name: | Z-BETA-ALA-GLY-OH |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C13H16N2O5 |
Molecular Weight: | 280.28 |
Synonyms: | Glycine,N-[N-[(phenylmethoxy)carbonyl]-b-alanyl]-;NSC 164069; |
Density: | 1.287 g/cm3 |
Melting Point: | 148-149oC |
Boiling Point: | 597.6 °C at 760 mmHg |
Flash Point: | 315.2 °C |
PSA: | 104.73000 |
LogP: | 1.28550 |
This chemical is called N-[(Benzyloxy)carbonyl]-β-alanylglycine. With the molecular formula of C13H16N2O5, its molecular weight is 280.28. The CAS registry number of this chemical is 58171-88-3.
Other characteristics of the N-[(Benzyloxy)carbonyl]-β-alanylglycine can be summarised as followings: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 76.15 Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 69.52 cm3; (13)Molar Volume: 217.6 cm3; (14)Polarizability: 27.56×10-24cm3; (15)Surface Tension: 54.1 dyne/cm; (16)Density: 1.287 g/cm3; (17)Flash Point: 315.2 °C; (18)Enthalpy of Vaporization: 93.6 kJ/mol; (19)Boiling Point: 597.6 °C at 760 mmHg; (20)Vapour Pressure: 3.95E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CNC(=O)CCNC(=O)OCc1ccccc1
2.InChI: InChI=1/C13H16N2O5/c16-11(15-8-12(17)18)6-7-14-13(19)20-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,19)(H,15,16)(H,17,18)
3.InChIKey: ILRSNXOKMYEWSE-UHFFFAOYAD