[2-(propan-2-yl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 64350
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: n1c(scc1CO)C(C)C
• Canonical SMILES: OCc1csc(n1)C(C)C
• InChI: InChI=1S/C7H11NOS/c1-5(2)7-8-6(3-9)4-10-7/h4-5,9H,3H2,1-2H3
• InChIKey: DRSAHDPLRNPPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: (2-isopropyl-1,3-thiazol-4-yl)methanol
• Synonyms: (2-Isopropylthiazol-4-yl)methanol; 4-(Hydroxymethyl)-2-isopropylthiazole

Database IDs

• CAS Number: 133047-45-7
• MDL Number: MFCD09870064
• PubChem SID: 162030089
• PubChem CID: 10534937

CALCULATED PROPERTIES

• Acid pKa: 13.93633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3124105
• LogD (pH = 7.4): 1.3127432
• Log P: 1.3127476
• Molar Refractivity: 41.2022 cm^3
• Polarizability: 16.02516 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%