methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

• ChemBase ID: 28500
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: c1(c(c2c(s1)ccc([N+](=O)[O-])c2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-4-5(12(14)15)2-3-7(6)17-9/h2-4H,11H2,1H3
• InChIKey: WMZGLTDTPSMOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00245562
• PubChem SID: 160991807
• PubChem CID: 2759774

CALCULATED PROPERTIES

• Acid pKa: 19.710888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7462451
• LogD (pH = 7.4): 2.7462451
• Log P: 2.7462451
• Molar Refractivity: 63.2326 cm^3
• Polarizability: 23.998245 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false