4-(4-nitrophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 39920
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: s1ccc2c1CCNC2c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1NCCc2c1ccs2
• InChI: InChI=1S/C13H12N2O2S/c16-15(17)10-3-1-9(2-4-10)13-11-6-8-18-12(11)5-7-14-13/h1-4,6,8,13-14H,5,7H2
• InChIKey: ASFTWKZVZQBHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 4-(4-nitrophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 4-(4-Nitrophenyl)-4,5,6,7-tetrahydrothieno-[3,2-c]pyridine; 4-(4-Nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• CAS Number: 213462-01-2
• MDL Number: MFCD06797378
• PubChem SID: 161003227
• PubChem CID: 2763367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72943
• LogD (pH = 7.4): 2.463784
• Log P: 3.2085888
• Molar Refractivity: 71.2234 cm^3
• Polarizability: 26.67639 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%