4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 18112
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: Nc1scc(n1)c1ccc(s1)C
• Canonical SMILES: Cc1ccc(s1)c1csc(n1)N
• InChI: InChI=1S/C8H8N2S2/c1-5-2-3-7(12-5)6-4-11-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: UXNSNCTVNSWUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-methylthiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Methyl-thiophen-2-yl)-thiazol-2-ylamine; 4-(5-methyl-2-thienyl)-1,3-thiazol-2-amine; 4-(5-methylthien-2-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 383129-75-7
• MDL Number: MFCD02090886
• PubChem SID: 160981419
• PubChem CID: 2063929

CALCULATED PROPERTIES

• Acid pKa: 16.579708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9353497
• LogD (pH = 7.4): 2.9433444
• Log P: 2.943447
• Molar Refractivity: 52.1505 cm^3
• Polarizability: 20.607967 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.722

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%