ethyl 6-(aminomethyl)pyridine-2-carboxylate

• ChemBase ID: 291750
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O=C(OCC)c1nc(CN)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)CN
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)8-5-3-4-7(6-10)11-8/h3-5H,2,6,10H2,1H3
• InChIKey: SAHOZFWRWQZFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(aminomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-(aminomethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 6-(aminomethyl)picolinate

Database IDs

• CAS Number: 104086-21-7
• PubChem SID: 180677281
• PubChem CID: 45489865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.169409
• LogD (pH = 7.4): -0.5561136
• Log P: 0.508949
• Molar Refractivity: 48.2542 cm^3
• Polarizability: 19.068512 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%