3-methyl-5-nitro-[1,2]oxazolo[5,4-b]pyridine

• ChemBase ID: 253467
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: [N+](=O)(c1cc2c(onc2C)nc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(C)noc2nc1
• InChI: InChI=1S/C7H5N3O3/c1-4-6-2-5(10(11)12)3-8-7(6)13-9-4/h2-3H,1H3
• InChIKey: UDZPWRQGBDXSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-[1,2]oxazolo[5,4-b]pyridine
• IUPAC Traditional name: 3-methyl-5-nitro-[1,2]oxazolo[5,4-b]pyridine
• Synonyms: 3-methyl-5-nitroisoxazolo[5,4-b]pyridine

Database IDs

• MDL Number: MFCD09347296
• PubChem SID: 164309377
• PubChem CID: 17562224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5778109
• LogD (pH = 7.4): 0.577813
• Log P: 0.5778131
• Molar Refractivity: 43.5396 cm^3
• Polarizability: 16.026686 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%