methyl 6-(aminomethyl)pyridine-2-carboxylate

• ChemBase ID: 804545
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O(C(=O)c1cccc(n1)CN)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5,9H2,1H3
• InChIKey: BXSRCFBJJKYNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(aminomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(aminomethyl)pyridine-2-carboxylate
• Synonyms: METHYL 6-(AMINOMETHYL)PICOLINATE

Database IDs

• CAS Number: 160939-10-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5263302
• LogD (pH = 7.4): -0.91310555
• Log P: 0.152141
• Molar Refractivity: 43.5056 cm^3
• Polarizability: 17.232077 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%