2-(1,3-thiazol-2-yl)propan-2-ol

• ChemBase ID: 65163
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: s1ccnc1C(C)(C)O
• Canonical SMILES: CC(c1nccs1)(O)C
• InChI: InChI=1S/C6H9NOS/c1-6(2,8)5-7-3-4-9-5/h3-4,8H,1-2H3
• InChIKey: MWGMIUFKOSHPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)propan-2-ol
• Synonyms: α,α-Dimethyl-2-thiazolemethanol

Database IDs

• CAS Number: 16077-78-4
• MDL Number: MFCD03211903
• PubChem SID: 162030902
• PubChem CID: 12992807

CALCULATED PROPERTIES

• Acid pKa: 13.382869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9393032
• LogD (pH = 7.4): 0.9393839
• Log P: 0.9393854
• Molar Refractivity: 36.6165 cm^3
• Polarizability: 14.276264 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%