(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol

• ChemBase ID: 31010
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: n1c(sc(c1C)CO)c1ccccc1
• Canonical SMILES: OCc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H11NOS/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: JSIPFWSPCWZJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol
• Synonyms: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanol; (4-Methyl-2-phenyl-thiazol-5-yl)-methanol

Database IDs

• CAS Number: 61291-91-6
• MDL Number: MFCD01928782
• PubChem SID: 160994317
• PubChem CID: 736541

CALCULATED PROPERTIES

• Acid pKa: 14.203459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.153132
• LogD (pH = 7.4): 2.153267
• Log P: 2.1532686
• Molar Refractivity: 67.5595 cm^3
• Polarizability: 22.592323 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%