ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 274346
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(sc(nc1C)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-5-13-8(12)7-6(2)10-9(14-7)11(3)4/h5H2,1-4H3
• InChIKey: HONOJUIGMZEARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD18838785
• PubChem SID: 164330256
• PubChem CID: 12263410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0484188
• LogD (pH = 7.4): 2.0484269
• Log P: 2.0484269
• Molar Refractivity: 56.3178 cm^3
• Polarizability: 21.029818 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%