sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate

• ChemBase ID: 237121
• Molecular Formular: C15H14NNaO2S
• Molecular Mass: 295.33193
• Monoisotopic Mass: 295.06429397
• SMILES: c1(nc2c(s1)CC(CC2)c1ccccc1)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc2c(s1)CC(CC2)c1ccccc1.[Na+]
• InChI: InChI=1S/C15H15NO2S.Na/c17-15(18)9-14-16-12-7-6-11(8-13(12)19-14)10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);/q;+1/p-1
• InChIKey: FCYVVNFYESGMQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
• Synonyms: sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD22378585
• PubChem SID: 164293031
• PubChem CID: 71755869

CALCULATED PROPERTIES

• Acid pKa: 4.4630346
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4274344
• LogD (pH = 7.4): 0.6678233
• Log P: 3.366326
• Molar Refractivity: 84.5284 cm^3
• Polarizability: 28.18851 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): -1.102

Product Information

• Purity: 95%