sodium 2-(1,3-benzothiazol-2-yl)acetate

• ChemBase ID: 266235
• Molecular Formular: C9H6NNaO2S
• Molecular Mass: 215.20421
• Monoisotopic Mass: 215.00169372
• SMILES: c1(nc2c(s1)cccc2)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc2c(s1)cccc2.[Na+]
• InChI: InChI=1S/C9H7NO2S.Na/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8;/h1-4H,5H2,(H,11,12);/q;+1/p-1
• InChIKey: DBXCRJSWFJJURL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1,3-benzothiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(1,3-benzothiazol-2-yl)acetate
• Synonyms: sodium 2-(1,3-benzothiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD15209626
• PubChem SID: 164322145
• PubChem CID: 47002634

CALCULATED PROPERTIES

• Acid pKa: 4.313564
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91097564
• LogD (pH = 7.4): -0.8286814
• Log P: 2.1287649
• Molar Refractivity: 58.7506 cm^3
• Polarizability: 19.70874 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): -2.488

Product Information

• Purity: 95%