2-(ethylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49236
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(c1cc(ncc1)NCC)O
• Canonical SMILES: CCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-2-9-7-5-6(8(11)12)3-4-10-7/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
• InChIKey: HFGOWYHBNSTZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(ethylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(ethylamino)pyridine-4-carboxylic acid; 2-(Ethylamino)isonicotinic acid

Database IDs

• CAS Number: 86649-58-3
• MDL Number: MFCD04115720
• PubChem SID: 162053999
• PubChem CID: 23454818

CALCULATED PROPERTIES

• Acid pKa: 0.88569576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8690086
• LogD (pH = 7.4): -1.1566137
• Log P: -0.8636674
• Molar Refractivity: 46.4132 cm^3
• Polarizability: 16.6113 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 1.853

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%