4-(thiophen-2-ylformamido)butanoic acid

• ChemBase ID: 251217
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(C(=O)NCCCC(=O)O)sccc1
• Canonical SMILES: OC(=O)CCCNC(=O)c1cccs1
• InChI: InChI=1S/C9H11NO3S/c11-8(12)4-1-5-10-9(13)7-3-2-6-14-7/h2-3,6H,1,4-5H2,(H,10,13)(H,11,12)
• InChIKey: GHINVXYOLGVLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(thiophen-2-ylformamido)butanoic acid
• Synonyms: 4-[(thien-2-ylcarbonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD01100859
• PubChem SID: 164307127
• PubChem CID: 3149370

CALCULATED PROPERTIES

• Acid pKa: 4.3426986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22058856
• LogD (pH = 7.4): -1.9673985
• Log P: 0.9641008
• Molar Refractivity: 52.462 cm^3
• Polarizability: 19.829317 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%