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

• ChemBase ID: 36793
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(sc(nc1COC)C)C(=O)OC
• Canonical SMILES: COCc1nc(sc1C(=O)OC)C
• InChI: InChI=1S/C8H11NO3S/c1-5-9-6(4-11-2)7(13-5)8(10)12-3/h4H2,1-3H3
• InChIKey: ITTSSJQHBPHRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028046
• PubChem SID: 161000100
• PubChem CID: 25220425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8482639
• LogD (pH = 7.4): 0.8482683
• Log P: 0.84826833
• Molar Refractivity: 48.5614 cm^3
• Polarizability: 18.795277 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false