2-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 252693
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: C(=O)(NC(C(=O)O)C)c1sccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccs1)C
• InChI: InChI=1S/C8H9NO3S/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)
• InChIKey: WJCDNMHHSJZLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03016905
• PubChem SID: 164308603
• PubChem CID: 4067886

CALCULATED PROPERTIES

• Acid pKa: 3.737076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7557942
• LogD (pH = 7.4): -2.282963
• Log P: 1.0071911
• Molar Refractivity: 47.5015 cm^3
• Polarizability: 18.01301 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%