3-(thiophen-3-ylformamido)propanoic acid

• ChemBase ID: 251553
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(C(=O)NCCC(=O)O)cscc1
• Canonical SMILES: OC(=O)CCNC(=O)c1cscc1
• InChI: InChI=1S/C8H9NO3S/c10-7(11)1-3-9-8(12)6-2-4-13-5-6/h2,4-5H,1,3H2,(H,9,12)(H,10,11)
• InChIKey: JVQPEIWAULPLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09388775
• PubChem SID: 164307463
• PubChem CID: 17570938

CALCULATED PROPERTIES

• Log P: 0.54300016
• Molar Refractivity: 47.9229 cm^3
• Polarizability: 18.007832 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2062225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7698002
• LogD (pH = 7.4): -2.4862142

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%