methyl 3-amino-6-nitro-1-benzothiophene-2-carboxylate

• ChemBase ID: 43616
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: c1c(cc2c(c1)c(c(s2)C(=O)OC)N)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sc2c(c1N)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-3-2-5(12(14)15)4-7(6)17-9/h2-4H,11H2,1H3
• InChIKey: AVWYTSRBVOQDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-nitro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-nitro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-6-nitrobenzo[b]thiophene-2-carboxylate; Methyl 3-amino-6-nitro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 35212-90-9
• MDL Number: MFCD02647200
• PubChem SID: 162048379
• PubChem CID: 619888

CALCULATED PROPERTIES

• 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: 24.005253 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 232 °C; 231-232°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%