2-(2-amino-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 31623
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: n1c(scc1CC(=O)N)N
• Canonical SMILES: NC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C5H7N3OS/c6-4(9)1-3-2-10-5(7)8-3/h2H,1H2,(H2,6,9)(H2,7,8)
• InChIKey: VMHPUGMXEREVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)acetamide
• Synonyms: 2-(2-Amino-thiazol-4-yl)-acetamide; 2-(2-Amino-1,3-thiazol-4-yl)acetamide; 2-(2-aminothiazol-4-yl)acetamide

Database IDs

• CAS Number: 220041-33-8
• MDL Number: MFCD07689461
• PubChem SID: 160994930
• PubChem CID: 7064091

CALCULATED PROPERTIES

• Acid pKa: 15.331101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33789706
• LogD (pH = 7.4): -0.29653662
• Log P: -0.29598135
• Molar Refractivity: 38.1979 cm^3
• Polarizability: 14.2370825 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Partition Coefficient: -0.841
• Hydrophobicity(logP): -1.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%