2-amino-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 14214
• Molecular Formular: C7H11N3OS
• Molecular Mass: 185.24674
• Monoisotopic Mass: 185.06228299
• SMILES: c1(c(nc(s1)N)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C7H11N3OS/c1-4-5(6(11)10(2)3)12-7(8)9-4/h1-3H3,(H2,8,9)
• InChIKey: DVJPMCANMMJVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-Amino-4-methyl-thiazole-5-carboxylic acid dimethylamide; 2-amino-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

Database IDs

• CAS Number: 21709-40-0
• MDL Number: MFCD01459892
• PubChem SID: 160977521
• PubChem CID: 673715

CALCULATED PROPERTIES

• Acid pKa: 15.832797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.046783768
• LogD (pH = 7.4): 0.0491346
• Log P: 0.04916466
• Molar Refractivity: 48.6875 cm^3
• Polarizability: 17.614033 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.287

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%