methyl 4-amino-1,3-thiazole-5-carboxylate

• ChemBase ID: 286934
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: O=C(c1c(N)ncs1)OC
• Canonical SMILES: COC(=O)c1scnc1N
• InChI: InChI=1S/C5H6N2O2S/c1-9-5(8)3-4(6)7-2-10-3/h2H,6H2,1H3
• InChIKey: XQVJYGMYJCSUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 4-amino-5-thiazolecarboxylate; 4-AMINO-5-THIAZOLECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 278183-10-1
• MDL Number: MFCD09033876
• PubChem SID: 180672465
• PubChem CID: 15832487

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1834865
• Log P: 1.1834866
• Molar Refractivity: 38.0897 cm^3
• Polarizability: 13.823135 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.519161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1834811

PROPERTIES

Product Information

• Purity: 95+%; 98%