2-[(3-ethoxypropyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49793
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(=O)(c1cc(ncc1)NCCCOCC)O
• Canonical SMILES: CCOCCCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C11H16N2O3/c1-2-16-7-3-5-12-10-8-9(11(14)15)4-6-13-10/h4,6,8H,2-3,5,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: OBEHQQCQRXKIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethoxypropyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-ethoxypropyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(3-Ethoxypropyl)amino]isonicotinic acid

Database IDs

• MDL Number: MFCD11132179
• PubChem SID: 162054556
• PubChem CID: 28401102

CALCULATED PROPERTIES

• Acid pKa: 0.88582444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8559141
• LogD (pH = 7.4): -1.1452167
• Log P: -0.8505307
• Molar Refractivity: 62.3221 cm^3
• Polarizability: 22.83368 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false