N-methyl-3-nitrothiophen-2-amine

• ChemBase ID: 292476
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: CNc1c(ccs1)[N+](=O)[O-]
• Canonical SMILES: CNc1sccc1[N+](=O)[O-]
• InChI: InChI=1S/C5H6N2O2S/c1-6-5-4(7(8)9)2-3-10-5/h2-3,6H,1H3
• InChIKey: KCQVUXYCAAADIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitrothiophen-2-amine
• IUPAC Traditional name: N-methyl-3-nitrothiophen-2-amine
• Synonyms: N-Methyl-3-nitrothiophen-2-amine

Database IDs

• CAS Number: 1150102-52-5
• PubChem SID: 180678007
• PubChem CID: 59635411

CALCULATED PROPERTIES

• Acid pKa: 15.073573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9824461
• LogD (pH = 7.4): 1.9824461
• Log P: 1.9824461
• Molar Refractivity: 38.838 cm^3
• Polarizability: 13.9759655 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%