sodium 1,3-benzothiazole-2-carboxylate

• ChemBase ID: 55620
• Molecular Formular: C8H4NNaO2S
• Molecular Mass: 201.17763
• Monoisotopic Mass: 200.98604365
• SMILES: c1(nc2c(s1)cccc2)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nc2c(s1)cccc2.[Na+]
• InChI: InChI=1S/C8H5NO2S.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H,(H,10,11);/q;+1/p-1
• InChIKey: FJSQSHFCYABLKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-benzothiazole-2-carboxylate
• IUPAC Traditional name: sodium 1,3-benzothiazole-2-carboxylate
• Synonyms: Sodium 1,3-benzothiazole-2-carboxylate

Database IDs

• CAS Number: 3622-04-6
• MDL Number: MFCD18064648
• PubChem SID: 162060383
• PubChem CID: 23712639

CALCULATED PROPERTIES

• Acid pKa: 2.9396648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36941373
• LogD (pH = 7.4): -1.3328208
• Log P: 2.1485996
• Molar Refractivity: 54.6992 cm^3
• Polarizability: 17.867767 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false