CAS No.153832-38-3,disodium (4R,5R,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrro lidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2 .0]hept-2-ene-2-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	153832-38-3
Name:	disodium (4R,5R,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrro lidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2 .0]hept-2-ene-2-carboxylate

Formula:	C₂₂H₂₃N₃Na₂O₇S
Molecular Weight:	519.48
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-,disodium 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-,disodium salt, [4R-[3(3S,5S),4a,5b,6b(R*)]]-;L 749;
Melting Point:	230-234°C (dec.)
Boiling Point:	813.9 °C at 760 mmHg
Flash Point:	446 °C
Appearance:	Pale yellow solid
PSA:	190.72000
LogP:	0.39470

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Specification

The Ertapenem disodium is an organic compound with the formula C₂₂H₂₃N₃Na₂O₇S. The IUPAC name of this chemical is disodium (4R,5S,6S)-3-[(3S,5S)-5-[(3-Carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate. With the CAS registry number 153832-38-3, it is also named as Disodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate. Besides, its molecular weight is 519.4785.

Physical properties about Ertapenem disodium are: (1)ACD/LogP: -1.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.3; (4)ACD/LogD (pH 7.4): -4.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 152.99 Å²; (13)Flash Point: 446 °C; (14)Enthalpy of Vaporization: 124.04 kJ/mol; (15)Boiling Point: 813.9 °C at 760 mmHg; (16)Vapour Pressure: 5.26E-28 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C22H25N3O7S.2Na/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;2*+1/p-2/t9-,10-,13+,14+,15-,16-;;/m1../s1
(2)InChIKey: KMVRATCHVMUJHM-PDYIZIEJBV
(3)Std. InChI: InChI=1S/C22H25N3O7S.2Na/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;2*+1/p-2/t9-,10-,13+,14+,15-,16-;;/m1../s1
(4)Std. InChIKey: KMVRATCHVMUJHM-SHZCTIMHSA-L