2-(5-carboxypentyl)pyridine-4-carboxylic acid

• ChemBase ID: 212622
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(c1cc(ncc1)CCCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCCc1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H15NO4/c14-11(15)5-3-1-2-4-10-8-9(12(16)17)6-7-13-10/h6-8H,1-5H2,(H,14,15)(H,16,17)
• InChIKey: YDACUXMMBHYUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-carboxypentyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(5-carboxypentyl)pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164268532
• PubChem CID: 4736766

CALCULATED PROPERTIES

• Acid pKa: 2.5633633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5449601
• LogD (pH = 7.4): -4.6409
• Log P: 1.1155617
• Molar Refractivity: 60.4451 cm^3
• Polarizability: 23.311203 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds