2-(N-methyl-1-thiophen-2-ylformamido)acetic acid

• ChemBase ID: 254936
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: C(=O)(N(CC(=O)O)C)c1sccc1
• Canonical SMILES: OC(=O)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C8H9NO3S/c1-9(5-7(10)11)8(12)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: NRJFXOJRCYPZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-thiophen-2-ylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-thiophen-2-ylformamido)acetic acid
• Synonyms: [methyl(thien-2-ylcarbonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09047497
• PubChem SID: 164310846
• PubChem CID: 6422196

CALCULATED PROPERTIES

• Acid pKa: 3.7751927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0640558
• LogD (pH = 7.4): -2.6114967
• Log P: 0.66210294
• Molar Refractivity: 47.9043 cm^3
• Polarizability: 18.012995 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.6

Product Information

• Purity: 95%