methyl 2-(methylamino)-1,3-thiazole-5-carboxylate

• ChemBase ID: 237884
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(sc(nc1)NC)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)NC
• InChI: InChI=1S/C6H8N2O2S/c1-7-6-8-3-4(11-6)5(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: VMVNSABKEREPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375297
• PubChem SID: 164293794
• PubChem CID: 71668451

CALCULATED PROPERTIES

• Acid pKa: 15.236556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9249156
• LogD (pH = 7.4): 0.92498225
• Log P: 0.9249831
• Molar Refractivity: 42.7429 cm^3
• Polarizability: 15.645104 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%