2-(thiophen-3-ylformamido)acetic acid

• ChemBase ID: 262198
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: c1(C(=O)NCC(=O)O)cscc1
• Canonical SMILES: OC(=O)CNC(=O)c1cscc1
• InChI: InChI=1S/C7H7NO3S/c9-6(10)3-8-7(11)5-1-2-12-4-5/h1-2,4H,3H2,(H,8,11)(H,9,10)
• InChIKey: HXDPRNFJDUOQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-ylformamido)acetic acid
• IUPAC Traditional name: (thiophen-3-ylformamido)acetic acid
• Synonyms: 2-(thiophen-3-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD09049197
• PubChem SID: 164318108
• PubChem CID: 3055286

CALCULATED PROPERTIES

• Acid pKa: 3.6436162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5472792
• LogD (pH = 7.4): -3.0213306
• Log P: 0.30598745
• Molar Refractivity: 43.2235 cm^3
• Polarizability: 16.196747 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%