ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 67520
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: s1c(nc(c1)C(=O)OCC)CN(C)C
• Canonical SMILES: CCOC(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-4-13-9(12)7-6-14-8(10-7)5-11(2)3/h6H,4-5H2,1-3H3
• InChIKey: WLZZKIFUEGPCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(dimethylaminomethyl)-4-thiazolecarboxylate

Database IDs

• CAS Number: 82586-66-1
• MDL Number: MFCD06407645
• PubChem SID: 162033255
• PubChem CID: 2039211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3200647
• LogD (pH = 7.4): 1.1587201
• Log P: 1.1927371
• Molar Refractivity: 55.538 cm^3
• Polarizability: 21.481634 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%