sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

• ChemBase ID: 310172
• Molecular Formular: C8H8NNaO2S
• Molecular Mass: 205.20939
• Monoisotopic Mass: 205.01734378
• SMILES: c1(nc2c(s1)CCCC2)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nc2c(s1)CCCC2.[Na+]
• InChI: InChI=1S/C8H9NO2S.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H2,(H,10,11);/q;+1/p-1
• InChIKey: YKPJOBPJOJLDRP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
• IUPAC Traditional name: sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
• Synonyms: sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

Database IDs

• CAS Number: 1024058-35-2
• MDL Number: MFCD03426896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34284452
• LogD (pH = 7.4): -1.3495965
• Log P: 2.125776
• Molar Refractivity: 55.8334 cm^3
• Polarizability: 16.913021 Å^3
• Polar Surface Area: 53.02 Å^2