thiophene-3-carboxamide

• ChemBase ID: 54338
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: s1cc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1cscc1
• InChI: InChI=1S/C5H5NOS/c6-5(7)4-1-2-8-3-4/h1-3H,(H2,6,7)
• InChIKey: DAUYIKBTMNZABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-carboxamide
• IUPAC Traditional name: thiophen-3-carboxamide
• Synonyms: Thiophene-3-carboxylic acid amide; Thiophene-3-carboxamide; 3-Thiophenecarboxamide; 3-噻吩甲酰胺

Database IDs

• CAS Number: 51460-47-0
• MDL Number: MFCD05664206
• PubChem SID: 24874084; 162059101
• PubChem CID: 11205757

CALCULATED PROPERTIES

• Acid pKa: 14.500384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.60432804
• LogD (pH = 7.4): 0.6043281
• Log P: 0.60432804
• Molar Refractivity: 32.2422 cm^3
• Polarizability: 11.878764 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184 °C(lit.); 181-184°C
• Partition Coefficient: -0.59

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C5H5NOS

DETAILS

Sigma Aldrich - 519502

Packaging
1 g in glass bottle