3-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 251224
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(C(=O)NCCC(=O)O)sccc1
• Canonical SMILES: OC(=O)CCNC(=O)c1cccs1
• InChI: InChI=1S/C8H9NO3S/c10-7(11)3-4-9-8(12)6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,12)(H,10,11)
• InChIKey: XMEQOGPKBWCSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(thiophen-2-ylformamido)propanoic acid
• Synonyms: 3-[(thien-2-ylcarbonyl)amino]propanoic acid

Database IDs

• CAS Number: 36855-32-0
• MDL Number: MFCD02936742
• PubChem SID: 164307134
• PubChem CID: 3476858

CALCULATED PROPERTIES

• Acid pKa: 4.1930227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6498518
• LogD (pH = 7.4): -2.3627524
• Log P: 0.6754396
• Molar Refractivity: 47.707 cm^3
• Polarizability: 18.013012 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%