3-amino-5-tert-butylthiophene-2-carboxamide

• ChemBase ID: 89746
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: s1c(cc(c1C(=O)N)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1sc(cc1N)C(C)(C)C
• InChI: InChI=1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)
• InChIKey: MKHZJBZWKNDDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-tert-butylthiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-5-tert-butylthiophene-2-carboxamide
• Synonyms: 3-amino-5-(tert-butyl)thiophene-2-carboxamide; 3-Amino-5-(tert-butyl)-2-carbamoylthiophene; 3-Amino-5-(tert-butyl)thiophene-2-carboxamide 98%

Database IDs

• CAS Number: 175137-04-9
• MDL Number: MFCD00068165
• PubChem SID: 162076602
• PubChem CID: 2735293

CALCULATED PROPERTIES

• Acid pKa: 15.256514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2353373
• LogD (pH = 7.4): 2.2353373
• Log P: 2.2353373
• Molar Refractivity: 55.1767 cm^3
• Polarizability: 20.26015 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%