methyl 4-amino-1,2-thiazole-3-carboxylate

• ChemBase ID: 236279
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(c(csn1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nscc1N
• InChI: InChI=1S/C5H6N2O2S/c1-9-5(8)4-3(6)2-10-7-4/h2H,6H2,1H3
• InChIKey: WAZIIMXTDNUMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1,2-thiazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-1,2-thiazole-3-carboxylate
• Synonyms: methyl 4-amino-1,2-thiazole-3-carboxylate

Database IDs

• MDL Number: MFCD13175091
• PubChem SID: 164292189
• PubChem CID: 13726720

CALCULATED PROPERTIES

• Acid pKa: 19.936085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9532606
• LogD (pH = 7.4): 0.9532606
• Log P: 0.9532606
• Molar Refractivity: 38.3527 cm^3
• Polarizability: 13.829996 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%