2-amino-4,5-dimethylthiophene-3-carboxamide

• ChemBase ID: 23547
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: c1(c(sc(c1C)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc(c1C)C
• InChI: InChI=1S/C7H10N2OS/c1-3-4(2)11-7(9)5(3)6(8)10/h9H2,1-2H3,(H2,8,10)
• InChIKey: ZKXSEMXZKAQARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4,5-dimethylthiophene-3-carboxamide
• Synonyms: 2-Amino-4,5-dimethylthiophene-3-carboxamide; 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid amide; 2-Amino-4,5-dimethyl-3-thiophenecarboxamide; 2-amino-4,5-dimethylthiophene-3-carboxamide

Database IDs

• CAS Number: 51486-04-5
• MDL Number: MFCD00617251
• PubChem SID: 160986854
• PubChem CID: 592827

CALCULATED PROPERTIES

• Acid pKa: 15.458638
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7506801
• LogD (pH = 7.4): 1.7506803
• Log P: 1.7506803
• Molar Refractivity: 46.2 cm^3
• Polarizability: 16.53189 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 0.273
• Hydrophobicity(logP): 0.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H10N2OS

DETAILS

Sigma Aldrich - CBR00080

Other Notes
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Legal Information
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