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

• ChemBase ID: 253707
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(snc1C)NC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC)snc1C
• InChI: InChI=1S/C7H10N2O2S/c1-4-5(7(10)11-3)6(8-2)12-9-4/h8H,1-3H3
• InChIKey: VBLKZVUEMDJSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602402
• PubChem SID: 164309617
• PubChem CID: 71758702

CALCULATED PROPERTIES

• Acid pKa: 15.350914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3598112
• LogD (pH = 7.4): 1.366396
• Log P: 1.3664805
• Molar Refractivity: 47.9695 cm^3
• Polarizability: 17.385801 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%