(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester supplier

Name
(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester
EINECS 807-963-3
CAS No. 54639-48-4
Article Data2
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point
Formula C₂₈H₂₄N₂O₅S
Boiling Point 777.1 °C at 760 mmHg
Molecular Weight 500.575
Flash Point 423.8 °C
Transport Information
Appearance White or off-white crysalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-(9CI);Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;
PSA 121.24000
LogP 4.06020

(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester Specification

The CAS registry number of (6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester is 54639-48-4. The IUPAC name is benzhydryl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. In addition, the molecular formula is C₂₈H₂₄N₂O₅S and the molecular weight is 500.57. It is a kind of organic acids.

Physical properties about (6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 10.13; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 92.59; (8)ACD/KOC (pH 7.4): 1.6; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 121.24 Å²; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 136.95 cm³; (15)Molar Volume: 351 cm³; (16)Polarizability: 54.29 ×10^-24cm³; (17)Surface Tension: 73.1 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 423.8 °C; (20)Enthalpy of Vaporization: 118.63 kJ/mol; (21)Boiling Point: 777.1 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)O)C(=O)OC(c4ccccc4)c5ccccc5
(2)InChI: InChI=1/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1
(3)InChIKey: HJINVAQLVZRFTL-YIXXDRMTBG

Product Name

(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester

(6R,7R)-3-Hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester Specification

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