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

• ChemBase ID: 253098
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: c1(nc2c(s1)cccc2)CC(C(=O)O)(CC)CC
• Canonical SMILES: CCC(C(=O)O)(Cc1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C14H17NO2S/c1-3-14(4-2,13(16)17)9-12-15-10-7-5-6-8-11(10)18-12/h5-8H,3-4,9H2,1-2H3,(H,16,17)
• InChIKey: KXUPBZWVXOBHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691354
• PubChem SID: 164309008
• PubChem CID: 16227619

CALCULATED PROPERTIES

• Acid pKa: 4.800798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2700694
• LogD (pH = 7.4): 1.4958901
• Log P: 4.049537
• Molar Refractivity: 70.7402 cm^3
• Polarizability: 29.019978 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%