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213594-60-6

Basic Information
CAS No.: 213594-60-6
Name: Balsalazide disodium
Molecular Structure:
Molecular Structure of 213594-60-6 (Balsalazide disodium)
Formula: C17H15N3O6.2Na
Molecular Weight: 401.28
Synonyms: Balsalazide sodium;Colazal;UNII-15ASW03C9S;Benzoic acid, 5-((1E)-(4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, disodium salt;AC1O6Q0Y;Disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate;5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid disodium salt;
PSA: 150.82000
LogP: -1.39660
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  • Benzoic acid,5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-,sodium salt (1:2)

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Specification

The Benzoic acid,5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-,sodium salt (1:2) with CAS registry number of 213594-60-6 is also known as Balsalazide disodium. The systematic name is Disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate. In addition, the formula is C17H15N3O6.2Na and the molecular weight is 401.28.

Physical properties about Benzoic acid,5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-,sodium salt (1:2) are: (1)#H bond acceptors: 9; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 154.31Å2.

You can still convert the following datas into molecular structure:
1. SMILES: [Na+].[Na+].O=C([O-])c1cc(ccc1O)/N=N/c2ccc(cc2)C(=O)NCCC([O-])=O
2. InChI: InChI=1/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
3. InChIKey: CKMOQBVBEGCJGW-JGGVBICHBQ
4. Std. InChI: InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2/b20-19+;;
5. Std. InChIKey: CKMOQBVBEGCJGW-LLIZZRELSA-L