2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 113510
• Molecular Formular: C13H8N2O2S
• Molecular Mass: 256.27982
• Monoisotopic Mass: 256.03064851
• SMILES: c1(nc2c(s1)cccc2)c1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)
• InChIKey: VSVBCUFEFFICAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Benzothiazol-2-yl-nicotinic acid

Database IDs

• CAS Number: 728-66-5
• MDL Number: MFCD02670938
• PubChem SID: 162098422
• PubChem CID: 854757

CALCULATED PROPERTIES

• Acid pKa: 3.630302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0978187
• LogD (pH = 7.4): -0.36824572
• Log P: 2.9640028
• Molar Refractivity: 76.9576 cm^3
• Polarizability: 27.348145 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.057

Product Information

• Purity: 95+%