6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 36708
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1ccc2c(c1)nc(s2)C1CC=CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CC=CCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H13NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-4,7-10H,5-6H2,(H,16,17)
• InChIKey: WWZWHMKDOILESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-(1,3-Benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02947153
• PubChem SID: 161000015
• PubChem CID: 4912821

CALCULATED PROPERTIES

• Acid pKa: 4.6616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3124607
• LogD (pH = 7.4): 0.53503376
• Log P: 3.2108617
• Molar Refractivity: 70.1281 cm^3
• Polarizability: 28.050102 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%