4-(4-nitrophenoxy)pyridine-2-carboxylic acid

• ChemBase ID: 282341
• Molecular Formular: C12H8N2O5
• Molecular Mass: 260.20232
• Monoisotopic Mass: 260.04332137
• SMILES: [N+](=O)(c1ccc(Oc2cc(C(=O)O)ncc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C12H8N2O5/c15-12(16)11-7-10(5-6-13-11)19-9-3-1-8(2-4-9)14(17)18/h1-7H,(H,15,16)
• InChIKey: BFNWVKMNCATLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-nitrophenoxy)pyridine-2-carboxylic acid
• Synonyms: 4-(4-nitrophenoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12863544
• PubChem SID: 180667872
• PubChem CID: 54595431

CALCULATED PROPERTIES

• Acid pKa: 0.86453134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53816515
• LogD (pH = 7.4): -0.35996723
• Log P: 0.58187264
• Molar Refractivity: 64.3508 cm^3
• Polarizability: 24.066368 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%