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

• ChemBase ID: 19296
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nc(s1)N)C)C(=O)OC
• Canonical SMILES: Cc1nc(sc1C(=O)OC)N
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3,(H2,7,8)
• InChIKey: TYUGYIMCRDPMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2-amino-4-methyl-1,3-thiazole-5-carboxylate; 2-Amino-4-methyl-thiazole-5-carboxylic acid methyl ester; Methyl 2-amino-4-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 3829-80-9
• MDL Number: MFCD01993690
• PubChem SID: 160982603
• PubChem CID: 713653

CALCULATED PROPERTIES

• Acid pKa: 15.298966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75400794
• LogD (pH = 7.4): 0.7546411
• Log P: 0.7546492
• Molar Refractivity: 41.841 cm^3
• Polarizability: 15.567532 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.839

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%