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

• ChemBase ID: 296904
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: Cc1c(sc(n1)C(C)(C)C)CO
• Canonical SMILES: OCc1sc(nc1C)C(C)(C)C
• InChI: InChI=1S/C9H15NOS/c1-6-7(5-11)12-8(10-6)9(2,3)4/h11H,5H2,1-4H3
• InChIKey: HJESPMQKUUFUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)methanol
• Synonyms: 2-tert-Butyl-5-hydroxymethyl-4-methylthiazole; 2-tert-Butyl-4-methylthiazole-5-methanol; 2-叔丁基-4-甲基噻唑-5-甲醇

Database IDs

• MDL Number: MFCD16660039
• PubChem SID: 180682435
• PubChem CID: 73012579

CALCULATED PROPERTIES

• Acid pKa: 14.277404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0505168
• LogD (pH = 7.4): 2.0510921
• Log P: 2.0510995
• Molar Refractivity: 50.601 cm^3
• Polarizability: 19.613976 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.75mm
• Flash Point: >100°C(212°F)
• Density: 1.085
• Refractive Index: 1.5250

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%