N-(3-aminophenyl)thiophene-2-carboxamide

• ChemBase ID: 13615
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1cc(sc1)C(=O)Nc1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cccs1
• InChI: InChI=1S/C11H10N2OS/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1-7H,12H2,(H,13,14)
• InChIKey: XXGXTGNFZPKBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)thiophene-2-carboxamide
• Synonyms: N-(3-aminophenyl)-2-thiophenecarboxamide; Thiophene-2-carboxylic acid (3-amino-phenyl)-amide; N-(3-aminophenyl)thiophene-2-carboxamide

Database IDs

• CAS Number: 39880-85-8
• MDL Number: MFCD02258056
• PubChem SID: 160976922
• PubChem CID: 675398

CALCULATED PROPERTIES

• Acid pKa: 11.898867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1415277
• LogD (pH = 7.4): 2.1489892
• Log P: 2.149086
• Molar Refractivity: 63.1818 cm^3
• Polarizability: 22.751045 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%