2-[(5-methylthiophen-2-yl)formamido]acetic acid

• ChemBase ID: 230680
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(sc(cc1)C)C(=O)NCC(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC(=O)O
• InChI: InChI=1S/C8H9NO3S/c1-5-2-3-6(13-5)8(12)9-4-7(10)11/h2-3H,4H2,1H3,(H,9,12)(H,10,11)
• InChIKey: ABACPIACDWJIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylthiophen-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-methylthiophen-2-yl)formamido]acetic acid
• Synonyms: [(5-Methyl-thiophene-2-carbonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD03966920
• PubChem SID: 164286590
• PubChem CID: 2392412

CALCULATED PROPERTIES

• Acid pKa: 3.9003823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5210394
• LogD (pH = 7.4): -2.1291063
• Log P: 1.0842876
• Molar Refractivity: 48.0639 cm^3
• Polarizability: 17.939442 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%