3-(4-tert-butyl-1,3-thiazol-2-yl)phenol hydrochloride

• ChemBase ID: 278312
• Molecular Formular: C13H16ClNOS
• Molecular Mass: 269.79024
• Monoisotopic Mass: 269.06411282
• SMILES: n1c(scc1C(C)(C)C)c1cc(O)ccc1.Cl
• Canonical SMILES: Oc1cccc(c1)c1scc(n1)C(C)(C)C.Cl
• InChI: InChI=1S/C13H15NOS.ClH/c1-13(2,3)11-8-16-12(14-11)9-5-4-6-10(15)7-9;/h4-8,15H,1-3H3;1H
• InChIKey: ULPNSPXQNLXVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butyl-1,3-thiazol-2-yl)phenol hydrochloride
• IUPAC Traditional name: 3-(4-tert-butyl-1,3-thiazol-2-yl)phenol hydrochloride
• Synonyms: 3-(4-tert-butyl-1,3-thiazol-2-yl)phenol hydrochloride

Database IDs

• MDL Number: MFCD19982531
• PubChem SID: 164334222
• PubChem CID: 54594851

CALCULATED PROPERTIES

• Acid pKa: 9.479928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.283883
• LogD (pH = 7.4): 4.280572
• Log P: 4.28415
• Molar Refractivity: 76.6428 cm^3
• Polarizability: 26.26469 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.949

Product Information

• Purity: 95%