2-ethyl-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 118853
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: n1c(sc2c1ccc(C(=O)O)c2)CC
• Canonical SMILES: CCc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO2S/c1-2-9-11-7-4-3-6(10(12)13)5-8(7)14-9/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: UYVINKDREZDAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-ethyl-1,3-benzothiazole-6-carboxylic acid

Database IDs

• CAS Number: 17142-85-7
• MDL Number: MFCD11043024
• PubChem SID: 162099240
• PubChem CID: 19065142

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.6369794
• Log P: 2.4499214
• Molar Refractivity: 53.4525 cm^3
• Polarizability: 21.5567 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8806033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9542399

PROPERTIES

Physical Property

• Partition Coefficient: 2.18

Product Information

• Purity: 95+%