N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 117528
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nc(cs1)CO)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(cs1)CO
• InChI: InChI=1S/C6H8N2O2S/c1-4(10)7-6-8-5(2-9)3-11-6/h3,9H,2H2,1H3,(H,7,8,10)
• InChIKey: XRXOHGHYAPSJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• CAS Number: 51307-38-1
• MDL Number: MFCD12138108
• PubChem SID: 162089428
• PubChem CID: 14931748

CALCULATED PROPERTIES

• Acid pKa: 10.801668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13188109
• LogD (pH = 7.4): -0.13204254
• Log P: -0.13187891
• Molar Refractivity: 41.8964 cm^3
• Polarizability: 15.5808935 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.431

Product Information

• Purity: 95+%