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

• ChemBase ID: 92228
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: n1c(C)sc(c1c1ccccc1)CO
• Canonical SMILES: OCc1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C11H11NOS/c1-8-12-11(10(7-13)14-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: RBRYERMYEBFVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-4-phenyl-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (2-methyl-4-phenyl-1,3-thiazol-5-yl)methanol
• Synonyms: (2-methyl-4-phenyl-1,3-thiazol-5-yl)methanol; (2-Methyl-4-phenyl-1,3-thiazol-5-yl)methanol 97%

Database IDs

• CAS Number: 857284-12-9
• MDL Number: MFCD08690247
• PubChem SID: 162078926
• PubChem CID: 18525756

CALCULATED PROPERTIES

• Acid pKa: 14.53817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1531093
• LogD (pH = 7.4): 2.1532667
• Log P: 2.1532686
• Molar Refractivity: 57.0713 cm^3
• Polarizability: 23.27474 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%