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77449-43-5

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Basic Information
CAS No.: 77449-43-5
Name: 6-(1-Hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (4-nitrophenyl)methyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 77449-43-5 (6-(1-Hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (4-nitrophenyl)methyl ester)
Formula: C16H16N2O7
Molecular Weight: 348.312
Synonyms: 1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(1-hydroxyethyl)-3,7-dioxo-, (4-nitrophenyl)methyl ester;4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;
Density: 1.50g/cm3
Boiling Point: 601.3 °C at 760 mmHg
Flash Point: 317.4 °C
PSA: 129.73000
LogP: 0.64830
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    4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

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Specification

The 6-(1-Hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (4-nitrophenyl)methyl ester, with CAS registry number 77449-43-5, has the systematic name of 4-nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate. And it is also called 1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(1-hydroxyethyl)-3,7-dioxo-, (4-nitrophenyl)methyl ester.

Physical properties about this chemical 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): 11.12; (5)ACD/KOC (pH 7.4): 11.12; (6)#H bond acceptors: 9; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 118.73 Å2; (10)Index of Refraction: 1.631; (11)Molar Refractivity: 82.42 cm3; (12)Molar Volume: 231.2 cm3; (13)Polarizability: 32.67×10-24cm3; (14)Surface Tension: 71.9 dyne/cm; (15)Enthalpy of Vaporization: 94.09 kJ/mol; (16)Vapour Pressure: 2.63E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: [O-][N+](=O)c1ccc(cc1)COC(=O)C3C(=O)CC2N3C(=O)C2C(O)C
(2)InChI: InChI=1/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3
(3)InChIKey: YBIDYTOJOXKBLO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3
(5)Std. InChIKey: YBIDYTOJOXKBLO-UHFFFAOYSA-N