ethyl 5-aminopyridine-3-carboxylate

• ChemBase ID: 53825
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cncc(c1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cncc(c1)N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2,9H2,1H3
• InChIKey: VKVSFDPQJVUTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-aminopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-aminopyridine-3-carboxylate
• Synonyms: 5-Amino-nicotinic acid ethyl ester

Database IDs

• MDL Number: MFCD01087129
• PubChem SID: 162058588
• PubChem CID: 910920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2812229
• LogD (pH = 7.4): 0.2868599
• Log P: 0.28693235
• Molar Refractivity: 45.3754 cm^3
• Polarizability: 16.856234 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%