CAS No.153773-82-1,1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((3-ca rboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethy l)-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	153773-82-1
Name:	1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((3-ca rboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethy l)-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)-
Article Data:	2

Formula:	C₂₂H₂₄N₃NaO₇S
Molecular Weight:	497.504
Synonyms:	1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-,monosodium salt, (4R,5S,6S)- (9CI);1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-,monosodium salt, [4R-[3(3S,5S),4a,5b,6b(R*)]]-;
EINECS:	1308068-626-2
Boiling Point:	813.9 °C at 760 mmHg
Flash Point:	446 °C
Solubility:	Fully miscible in water. Soluble in DMSO.
Appearance:	White or off-white powder
PSA:	184.40000
LogP:	-0.05430

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Chemistry

Molecular Structure of Ertapenem Sodium (CAS NO.153773-82-1):

IUPAC Name: sodium 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate
Empirical Formula: C₂₂H₂₄N₃NaO₇S
Molecular Weight: 497.4966
H bond acceptors: 10
H bond donors: 5
Freely Rotating Bonds: 8
Polar Surface Area: 141.99 Å²
InChI
InChI=1/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
Smiles
C=1(N2[C@H]([C@H](C1S[C@@H]1CN[C@@H](C1)C(=O)Nc1cccc(c1)C([O-])=O)C)[C@H]([C@H](O)C)C2=O)C(O)=O.[Na+]
Flash Point: 446 °C
Enthalpy of Vaporization: 124.04 kJ/mol
Boiling Point: 813.9 °C at 760 mmHg
Vapour Pressure: 5.26E-28 mmHg at 25°C

Specification

Ertapenem Sodium , with CAS number of 153773-82-1, can be called Ertapenem sodium ; Invanz ; (4R,5S,6S)-3-(((3S,5S)-5-(((3-Carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid Monosodium Salt ; (4R-(3(3S*,5S*),4a,5b,6b(R*)))-3-((5-(((3-Carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid Monosodium Salt ; 3-({[(2S,4S)-4-({(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyéthyl]-4-méthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-én-3-yl}sulfanyl)pyrrolidin-2-yl]carbonyl}amino)benzoate de sodium .