4-(thiophen-3-ylformamido)butanoic acid

• ChemBase ID: 251554
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(C(=O)NCCCC(=O)O)cscc1
• Canonical SMILES: OC(=O)CCCNC(=O)c1cscc1
• InChI: InChI=1S/C9H11NO3S/c11-8(12)2-1-4-10-9(13)7-3-5-14-6-7/h3,5-6H,1-2,4H2,(H,10,13)(H,11,12)
• InChIKey: KQOPIDYJJRHATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(thiophen-3-ylformamido)butanoic acid
• Synonyms: 4-[(thien-3-ylcarbonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09383878
• PubChem SID: 164307464
• PubChem CID: 16226898

CALCULATED PROPERTIES

• Acid pKa: 4.3551116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3414881
• LogD (pH = 7.4): -2.0905344
• Log P: 0.8316614
• Molar Refractivity: 52.6779 cm^3
• Polarizability: 19.82408 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%