5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid

• ChemBase ID: 234215
• Molecular Formular: C12H7NO3S
• Molecular Mass: 245.25388
• Monoisotopic Mass: 245.01466409
• SMILES: c1(nc2c(s1)cccc2)c1oc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H7NO3S/c14-12(15)9-6-5-8(16-9)11-13-7-3-1-2-4-10(7)17-11/h1-6H,(H,14,15)
• InChIKey: WMCXRJZXJIMEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)furan-2-carboxylic acid
• Synonyms: 5-(1,3-benzothiazol-2-yl)-2-furoic acid

Database IDs

• CAS Number: 32277-89-7
• MDL Number: MFCD06336110
• PubChem SID: 164290125
• PubChem CID: 2118130

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.6857965
• Log P: 2.7760727
• Molar Refractivity: 71.7549 cm^3
• Polarizability: 25.127449 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.0993218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40271977

PROPERTIES

Physical Property

• Melting Point: 180 - 188°C
• Hydrophobicity(logP): 3.383

Product Information

• Purity: 95%