p-Nitrobenzyl (5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate supplier

Name
(5R,6S)-3-[(Diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester
EINECS
CAS No. 75321-08-3
Article Data6
CAS DataBase
Density 1.49 g/cm³
Solubility
Melting Point
Formula C₂₈H₂₅N₂O₁₀P
Boiling Point 721.2 °C at 760 mmHg
Molecular Weight 580.488
Flash Point 390 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 3-[(diphenoxyphosphinyl)oxy]-6-(1-hydroxyethyl)-7-oxo-,(4-nitrophenyl)methyl ester, [5R-[5a,6a(R*)]]-;p-Nitrobenzyl(5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate;
PSA 167.23000
LogP 5.20490

p-Nitrobenzyl (5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate Specification

The p-Nitrobenzyl (5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate with the CAS number 75321-08-3 is also called 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-,(4-nitrophenyl)methyl ester, (5R,6S)-. The systematic name is 4-nitrobenzyl (5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate. Its molecular formula is C₂₈H₂₅N₂O₁₀P.

The properties of the p-Nitrobenzyl (5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.39; (6)ACD/BCF (pH 7.4): 10.39; (7)ACD/KOC (pH 5.5): 185.87; (8)ACD/KOC (pH 7.4): 185.87; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 156.23 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 143.17 cm³; (15)Molar Volume: 387 cm³; (16)Polarizability: 56.75×10^-24cm³; (17)Surface Tension: 72.7 dyne/cm; (18)Enthalpy of Vaporization: 110.6 kJ/mol; (19)Vapour Pressure: 7.87×10^-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)COC(=O)/C4=C(\OP(=O)(Oc2ccccc2)Oc3ccccc3)C[C@H]5N4C(=O)[C@@H]5[C@H](O)C
(2)InChI: InChI=1/C28H25N2O10P/c1-18(31)25-23-16-24(40-41(36,38-21-8-4-2-5-9-21)39-22-10-6-3-7-11-22)26(29(23)27(25)32)28(33)37-17-19-12-14-20(15-13-19)30(34)35/h2-15,18,23,25,31H,16-17H2,1H3/t18-,23-,25-/m1/s1
(3)InChIKey: VVLXPESSYNCTFQ-DVKBMCPXBZ

Product Name

(5R,6S)-3-[(Diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester

p-Nitrobenzyl (5R,6S)-2-(diphenylphosphoryloxy)-6-((1R)-1-hydroxyethyl)carbapen-2-em-3-carboxylate Specification

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