2-(N-methyl-1-thiophen-3-ylformamido)acetic acid

• ChemBase ID: 262668
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(C(=O)N(CC(=O)O)C)cscc1
• Canonical SMILES: OC(=O)CN(C(=O)c1cscc1)C
• InChI: InChI=1S/C8H9NO3S/c1-9(4-7(10)11)8(12)6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,10,11)
• InChIKey: IYZZZYVAXLKCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-thiophen-3-ylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-thiophen-3-ylformamido)acetic acid
• Synonyms: 2-(N-methylthiophen-3-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD09043224
• PubChem SID: 164318578
• PubChem CID: 16770932

CALCULATED PROPERTIES

• Acid pKa: 3.7874665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.184641
• LogD (pH = 7.4): -2.7384315
• Log P: 0.5296635
• Molar Refractivity: 48.1202 cm^3
• Polarizability: 18.007896 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 57°C
• Hydrophobicity(logP): 0.6

Product Information

• Purity: 95%