2-(2-carbamoylphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 236101
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1(c(C(=O)O)cccn1)Oc1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1Oc1ncccc1C(=O)O
• InChI: InChI=1S/C13H10N2O4/c14-11(16)8-4-1-2-6-10(8)19-12-9(13(17)18)5-3-7-15-12/h1-7H,(H2,14,16)(H,17,18)
• InChIKey: RLPBZHNPAOMDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carbamoylphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-carbamoylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(2-carbamoylphenoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09810061
• PubChem SID: 164292011
• PubChem CID: 20115971

CALCULATED PROPERTIES

• Acid pKa: 4.418702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2439743
• LogD (pH = 7.4): -1.5151404
• Log P: 1.3585413
• Molar Refractivity: 66.79 cm^3
• Polarizability: 24.988588 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%