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

• ChemBase ID: 278926
• Molecular Formular: C12H7ClN2O5
• Molecular Mass: 294.64738
• Monoisotopic Mass: 294.00434901
• SMILES: [N+](=O)(c1cc(c(Oc2nccc(C(=O)O)c2)cc1)Cl)[O-]
• Canonical SMILES: OC(=O)c1ccnc(c1)Oc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H7ClN2O5/c13-9-6-8(15(18)19)1-2-10(9)20-11-5-7(12(16)17)3-4-14-11/h1-6H,(H,16,17)
• InChIKey: FQLGVYBZYPEAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18463614
• PubChem SID: 164334836
• PubChem CID: 54595041

CALCULATED PROPERTIES

• Acid pKa: 3.568266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1258484
• LogD (pH = 7.4): -0.30196473
• Log P: 3.05193
• Molar Refractivity: 69.8411 cm^3
• Polarizability: 26.044952 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%