methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate

• ChemBase ID: 255861
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(snc1C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)snc1C
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(6(9)10-2)5(7)11-8-3/h7H2,1-2H3
• InChIKey: LVSWPNVUWWOXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
• Synonyms: methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD20542754
• PubChem SID: 164311771
• PubChem CID: 21455605

CALCULATED PROPERTIES

• Acid pKa: 15.274191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0572256
• LogD (pH = 7.4): 1.0646806
• Log P: 1.0647764
• Molar Refractivity: 42.4761 cm^3
• Polarizability: 15.569347 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%