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

• ChemBase ID: 64130
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: n1csc(c1)CO
• Canonical SMILES: OCc1cncs1
• InChI: InChI=1S/C4H5NOS/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
• InChIKey: WKBQQWDVVHGWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-thiazol-5-yl)methanol; 1,3-thiazol-5-ylmethanol
• IUPAC Traditional name: 1,3-thiazol-5-ylmethanol
• Synonyms: 1,3-thiazol-5-ylmethanol; 1,3-Thiazol-5-yl)methanol; 5-(Hydroxymethyl)-1,3-thiazole; 5-(Hydroxymethyl)thiazole; Thiazol-5-ylmethanol; 5-Thiazolemethanol; 5-HYDROXYMETHYLTHIAZOLE; 1,3-Thiazol-5-ylmethanol; 5-(Hydroxymethyl)-1,3-thiazole 95%; 5-(Hydroxymethyl)thiazole

Database IDs

• CAS Number: 38585-74-9
• MDL Number: MFCD04115732
• PubChem SID: 162029869
• PubChem CID: 2763216

CALCULATED PROPERTIES

• Acid pKa: 13.884858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0029264183
• LogD (pH = 7.4): -0.0028725818
• Log P: -0.002871751
• Molar Refractivity: 27.8664 cm^3
• Polarizability: 10.6259775 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale-Yellow Oil
• Boiling Point: 95-96°C/0.02mm
• Hydrophobicity(logP): -0.552

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%