7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine

• ChemBase ID: 41457
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1c(ccn2c1nc(c2)c1cccc(c1)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O2/c1-10-5-6-16-9-13(15-14(16)7-10)11-3-2-4-12(8-11)17(18)19/h2-9H,1H3
• InChIKey: ZJQYLKVDBSTLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 7-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
• Synonyms: 7-Methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 54970-96-6
• MDL Number: MFCD00438465
• PubChem SID: 162046220
• PubChem CID: 2763968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8701854
• LogD (pH = 7.4): 3.2382612
• Log P: 3.2460308
• Molar Refractivity: 73.0665 cm^3
• Polarizability: 27.856384 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%