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57079-11-5

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Basic Information
CAS No.: 57079-11-5
Name: CIS-5-AZA-4-OXO-OCT-2-EN-DIOIC ACID
Article Data: 14
Molecular Structure:
Molecular Structure of 57079-11-5 (CIS-5-AZA-4-OXO-OCT-2-EN-DIOIC ACID)
Formula: C7H9NO5
Molecular Weight: 187.15
Synonyms: (2Z)-4-[(2-Carboxyethyl)amino]-4-oxobut-2-enoic acid;
Density: 1.408 g/cm3
Boiling Point: 548.1 °C at 760 mmHg
Flash Point: 285.3 °C
Appearance: white powder
PSA: 107.19000
LogP: 0.05840
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Specification

The 2-Butenoic acid, 4-[(2-carboxyethyl)amino]-4-oxo-, (2Z)-, with the CAS registry number 57079-11-5, is also known as cis-5-Aza-4-oxo-oct-2-en-dioic acid. It belongs to the product category of Miscellaneous Reagents. This chemical's molecular formula is C7H9NO5 and molecular weight is 187.15. What's more, its systematic name is (2Z)-4-[(2-Carboxyethyl)amino]-4-oxobut-2-enoic acid.

Physical properties about 2-Butenoic acid, 4-[(2-carboxyethyl)amino]-4-oxo-, (2Z)- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 72.91 Å2; (10)Index of Refraction: 1.533; (11)Molar Refractivity: 41.29 cm3; (12)Molar Volume: 132.8 cm3; (13)Polarizability: 16.36×10-24 cm3; (14)Surface Tension: 63 dyne/cm; (15)Density: 1.408 g/cm3; (16)Flash Point: 285.3 °C; (17)Enthalpy of Vaporization: 90.5 kJ/mol; (18)Boiling Point: 548.1 °C at 760 mmHg; (19)Vapour Pressure: 1.83E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C/C(=O)O)NCCC(=O)O
(2) InChI: InChI=1/C7H9NO5/c9-5(1-2-6(10)11)8-4-3-7(12)13/h1-2H,3-4H2,(H,8,9)(H,10,11)(H,12,13)/b2-1-
(3) InChIKey: JYXLDXBKFBWKOV-UPHRSURJBY