2-amino-4-methylthiophene-3-carbonitrile

• ChemBase ID: 73527
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: s1c(c(c(c1)C)C#N)N
• Canonical SMILES: N#Cc1c(N)scc1C
• InChI: InChI=1S/C6H6N2S/c1-4-3-9-6(8)5(4)2-7/h3H,8H2,1H3
• InChIKey: VVLPOLLOKMOHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-3-cyano-4-methylthiophene; 2-Amino-4-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 4623-55-6
• MDL Number: MFCD00277568
• PubChem SID: 162038446
• PubChem CID: 264281

CALCULATED PROPERTIES

• Acid pKa: 19.570698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4602754
• LogD (pH = 7.4): 1.4602754
• Log P: 1.4602754
• Molar Refractivity: 37.7869 cm^3
• Polarizability: 13.728233 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%