tert-butyl 5-(aminomethyl)pyridine-3-carboxylate

• ChemBase ID: 810553
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: O(C(=O)c1cc(cnc1)CN)C(C)(C)C
• Canonical SMILES: NCc1cncc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)9-4-8(5-12)6-13-7-9/h4,6-7H,5,12H2,1-3H3
• InChIKey: RMLLKHGSNWXKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(aminomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 5-(aminomethyl)pyridine-3-carboxylate
• Synonyms: TERT-BUTYL-5-AMINOMETHYLNICOTINATE

Database IDs

• CAS Number: 887579-76-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9468762
• LogD (pH = 7.4): -0.5864276
• Log P: 0.93877846
• Molar Refractivity: 58.2054 cm^3
• Polarizability: 22.73909 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%