1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethan-1-ol

• ChemBase ID: 153278
• Molecular Formular: C17H17NOS
• Molecular Mass: 283.38798
• Monoisotopic Mass: 283.10308517
• SMILES: Cc1ccc(c(c1)C)C(C)(c1nc2ccccc2s1)O
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1nc2c(s1)cccc2)(O)C
• InChI: InChI=1S/C17H17NOS/c1-11-8-9-13(12(2)10-11)17(3,19)16-18-14-6-4-5-7-15(14)20-16/h4-10,19H,1-3H3
• InChIKey: IGSZVEPQZANNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol
• Synonyms: 1-(1,3-benzothiazol-2-yl)-1-(2,4-dimethylphenyl)ethanol, a-(2,4-Dimethylphenyl)-a-methyl-2-benzothiazolemethanol.; AC-265347

Database IDs

• MDL Number: MFCD20527324
• PubChem SID: 162247417
• PubChem CID: 52943938

CALCULATED PROPERTIES

• Acid pKa: 12.433325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.67659
• LogD (pH = 7.4): 4.676603
• Log P: 4.676607
• Molar Refractivity: 82.6262 cm^3
• Polarizability: 33.07301 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥19 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H17NOS

DETAILS

Sigma Aldrich - SML0129

Biochem/physiol Actions
AC-265347 is a human calcium-sensing receptor (CaSR) allosteric agonist. AC-265347 activates CaSR signaling in cellular proliferation and phosphatidyl inositol (PI) hydrolysis assays.