2-amino-4-methylthiophene-3-carboxamide

• ChemBase ID: 81569
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: s1c(c(c(c1)C)C(=O)N)N
• Canonical SMILES: NC(=O)c1c(N)scc1C
• InChI: InChI=1S/C6H8N2OS/c1-3-2-10-6(8)4(3)5(7)9/h2H,8H2,1H3,(H2,7,9)
• InChIKey: AXLIJQRGPVJGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-methylthiophene-3-carboxamide
• Synonyms: 2-Amino-4-methylthiophene-3-carboxamide; 2-Amino-4-methylthiophene-3-carboxamide; 2-氨基-4-甲基硫代苯-3-氨甲酰

Database IDs

• CAS Number: 4651-97-2
• MDL Number: MFCD00052594
• PubChem SID: 162068688
• PubChem CID: 293810

CALCULATED PROPERTIES

• Acid pKa: 15.316865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1048193
• LogD (pH = 7.4): 1.1048194
• Log P: 1.1048194
• Molar Refractivity: 41.1437 cm^3
• Polarizability: 14.783235 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%