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

• ChemBase ID: 26282
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: c1(c(sc(c1C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C
• InChI: InChI=1S/C7H8N2S/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
• InChIKey: DTDMOFLHHZZNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-dimethylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4,5-dimethyl-thiophene-3-carbonitrile; 2-Amino-4,5-dimethylthiophene-3-carbonitrile

Database IDs

• CAS Number: 4651-94-9
• MDL Number: MFCD00720189
• PubChem SID: 160989589
• PubChem CID: 290236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.106136
• LogD (pH = 7.4): 2.106136
• Log P: 2.106136
• Molar Refractivity: 42.8432 cm^3
• Polarizability: 15.483846 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Partition Coefficient: 0.99
• Hydrophobicity(logP): 1.831

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%