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

• ChemBase ID: 50755
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: c1(c(ncs1)C)CO
• Canonical SMILES: Cc1ncsc1CO
• InChI: InChI=1S/C5H7NOS/c1-4-5(2-7)8-3-6-4/h3,7H,2H2,1H3
• InChIKey: ZSPCITYHOYJDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1977-06-6
• MDL Number: MFCD09032911
• PubChem SID: 162055518
• PubChem CID: 10329317

CALCULATED PROPERTIES

• Acid pKa: 14.140491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12831517
• LogD (pH = 7.4): 0.12849604
• Log P: 0.12849842
• Molar Refractivity: 32.4579 cm^3
• Polarizability: 12.36871 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C
• Hydrophobicity(logP): -0.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%