2-(thiophen-2-ylformamido)acetic acid

• ChemBase ID: 12509
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: c1cc(sc1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cccs1
• InChI: InChI=1S/C7H7NO3S/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
• InChIKey: NXTJGIBOVGESBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylformamido)acetic acid
• IUPAC Traditional name: (thiophen-2-ylformamido)acetic acid
• Synonyms: [(Thiophene-2-carbonyl)-amino]-acetic acid

Database IDs

• CAS Number: 33955-17-8
• MDL Number: MFCD00761597
• PubChem SID: 160975816
• PubChem CID: 679227

CALCULATED PROPERTIES

• Acid pKa: 3.629877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4281011
• LogD (pH = 7.4): -2.8939521
• Log P: 0.43842685
• Molar Refractivity: 43.0076 cm^3
• Polarizability: 16.201828 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.492

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%