chempirical

Balsalazide disodium hydrate

C17H17N3Na2O8CAS 150399-21-6437.32 g/mol

Open in Covalent MOL file
O−ONHONNOHO−OH2OH2ONa+Na+
AmideAzoCarboxylic acidPhenol

Properties

Molecular formula
C17H17N3Na2O8
Molar mass
437.32 g/mol
Exact mass
437.0811 Da
logP
0.30Crippen estimate
Polar surface area
211.7 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
150399-21-6
SMILES
[O-]C(=O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C([O-])=O)c2)cc1.O.O.[Na+].[Na+]
InChIKey
IBRSMMVMVMCYCS-MVIJUDHYSA-N
InChI
InChI=1S/C17H15N3O6.2Na.2H2O/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);;;2*1H2/b20-19+;;;;

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Names and synonyms

4 names
  • Benzoic acid, 5-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-, sodium salt, hydrate (1:2:2)
  • Benzoic acid, 5-[[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate, (E)-
  • Benzoic acid, 5-[(1E)-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]azo]-2-hydroxy-, disodium salt, dihydrate
  • Balsalazide disodium dihydrate

Work with Balsalazide disodium hydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Olsalazine sodium6054-98-458 % similar Balsalazide80573-04-255 % similar C.I. Mordant yellow 106054-99-552 % similar Alizarine yellow R1718-34-951 % similar Monochrome yellow 1 sodium salt584-42-949 % similar Sodium N-[8-(2-hydroxybenzoyl)amino]caprylate203787-91-149 % similar Diphenyl brown GR3811-71-043 % similar Sodium gentisate4955-90-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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