5-carbamoylthiophene-2-carboxylic acid

• ChemBase ID: 55959
• Molecular Formular: C6H5NO3S
• Molecular Mass: 171.1738
• Monoisotopic Mass: 170.99901403
• SMILES: s1c(C(=O)N)ccc1C(=O)O
• Canonical SMILES: NC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H5NO3S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H2,7,8)(H,9,10)
• InChIKey: QHUQNZMROQKPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-carbamoylthiophene-2-carboxylic acid
• Synonyms: 5-(Aminocarbonyl)thiophene-2-carboxylic acid; 5-carbamoylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 345992-88-3
• MDL Number: MFCD01995749
• PubChem SID: 162060722
• PubChem CID: 723562

CALCULATED PROPERTIES

• Acid pKa: 3.2948294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6609712
• LogD (pH = 7.4): -2.9003997
• Log P: 0.5267898
• Molar Refractivity: 39.0666 cm^3
• Polarizability: 14.39294 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 0.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%