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

• ChemBase ID: 18567
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(nc2c(s1)cccc2)C1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)
• InChIKey: UYUNBKRWYMGAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 2-Benzothiazol-2-yl-cyclohexanecarboxylic acid; 2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD06655498
• PubChem SID: 160981874
• PubChem CID: 4962064

CALCULATED PROPERTIES

• Acid pKa: 4.7113795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.717632
• LogD (pH = 7.4): 0.9401868
• Log P: 3.5727832
• Molar Refractivity: 69.0115 cm^3
• Polarizability: 28.291822 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.333

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%