3-(pyridin-4-ylmethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 269900
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(C(=O)O)ncccc1OCc1ccncc1
• Canonical SMILES: OC(=O)c1ncccc1OCc1ccncc1
• InChI: InChI=1S/C12H10N2O3/c15-12(16)11-10(2-1-5-14-11)17-8-9-3-6-13-7-4-9/h1-7H,8H2,(H,15,16)
• InChIKey: HFELRJZBBDZWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13477335
• PubChem SID: 164325810
• PubChem CID: 22923854

CALCULATED PROPERTIES

• Acid pKa: 1.2338467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4201927
• LogD (pH = 7.4): -1.7462021
• Log P: -0.4277786
• Molar Refractivity: 59.7042 cm^3
• Polarizability: 23.003832 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%