ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 279278
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: c1(nc(cs1)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)CO
• InChI: InChI=1S/C7H9NO3S/c1-2-11-7(10)6-8-5(3-9)4-12-6/h4,9H,2-3H2,1H3
• InChIKey: DUKVDKUHVHTUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
• Synonyms: ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD12138024
• PubChem SID: 164335188
• PubChem CID: 43558808

CALCULATED PROPERTIES

• Acid pKa: 13.764082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48399046
• LogD (pH = 7.4): 0.48399034
• Log P: 0.48399052
• Molar Refractivity: 43.8112 cm^3
• Polarizability: 16.990614 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%