2-(1,3-benzothiazol-2-ylmethyl)benzoic acid

• ChemBase ID: 250180
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1(nc2c(s1)cccc2)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NO2S/c17-15(18)11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,17,18)
• InChIKey: GUGMOJJRLDQPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid
• Synonyms: 2-(1,3-benzothiazol-2-ylmethyl)benzoic acid

Database IDs

• CAS Number: 25108-21-8
• MDL Number: MFCD07343840
• PubChem SID: 164306090
• PubChem CID: 7130771

CALCULATED PROPERTIES

• Acid pKa: 3.7766662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9718766
• LogD (pH = 7.4): 0.44136918
• Log P: 3.5262325
• Molar Refractivity: 73.5475 cm^3
• Polarizability: 29.294514 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%