2-amino-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 74684
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(c(C)c(c1N)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(N)sc(c1C)C
• InChI: InChI=1S/C7H9NO2S/c1-3-4(2)11-6(8)5(3)7(9)10/h8H2,1-2H3,(H,9,10)
• InChIKey: VYNRDZHHFONHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4,5-dimethylthiophene-3-carboxylic acid
• Synonyms: 3-Carboxy-4,5-dimethylthiophen-2-amine; 2-Amino-3-carboxy-4,5-dimethylthiophene; 2-Amino-4,5-dimethylthiophene-3-carboxylic acid; 2-amino-4,5-dimethyl-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 55502-96-0
• MDL Number: MFCD00456549
• PubChem SID: 162039603
• PubChem CID: 3726637

CALCULATED PROPERTIES

• Acid pKa: 3.979307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0282642
• LogD (pH = 7.4): -0.61319566
• Log P: 2.557623
• Molar Refractivity: 44.3778 cm^3
• Polarizability: 16.062458 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.656

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%