ethyl 6-aminopyridine-3-carboxylate

• ChemBase ID: 89922
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1cc(ccc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3,(H2,9,10)
• InChIKey: FIKVWPJKNMTBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-aminopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-aminopyridine-3-carboxylate
• Synonyms: Ethyl 6-aminonicotinate; Ethyl 2-aminopyridine-5-carboxylate; Ethyl 6-aminonicotinate 98%

Database IDs

• CAS Number: 39658-41-8
• MDL Number: MFCD04972544
• PubChem SID: 162076777
• PubChem CID: 235927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7870773
• LogD (pH = 7.4): 0.8800551
• Log P: 0.88138986
• Molar Refractivity: 45.6889 cm^3
• Polarizability: 16.854973 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%