sodium 6-methoxy-1,3-benzothiazole-2-carboxylate

• ChemBase ID: 10981
• Molecular Formular: C9H6NNaO3S
• Molecular Mass: 231.20361
• Monoisotopic Mass: 230.99660834
• SMILES: c1(nc2c(s1)cc(cc2)OC)C(=O)[O-].[Na+]
• Canonical SMILES: COc1ccc2c(c1)sc(n2)C(=O)[O-].[Na+]
• InChI: InChI=1S/C9H7NO3S.Na/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12;/h2-4H,1H3,(H,11,12);/q;+1/p-1
• InChIKey: MFHMJBIDQHWWQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
• IUPAC Traditional name: sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
• Synonyms: 6-Methoxybenzothiazole-2-carboxylic acid anion sodium salt

Database IDs

• CAS Number: 946-13-4
• MDL Number: MFCD00451761
• PubChem SID: 160974288
• PubChem CID: 23680135

CALCULATED PROPERTIES

• Acid pKa: 2.9430678
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5245989
• LogD (pH = 7.4): -1.4902018
• Log P: 1.9909283
• Molar Refractivity: 61.1624 cm^3
• Polarizability: 20.40228 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false