methyl 6-(aminomethyl)-2-propylpyridine-3-carboxylate

• ChemBase ID: 249033
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(nc(cc1)CN)CCC)C(=O)OC
• Canonical SMILES: CCCc1nc(CN)ccc1C(=O)OC
• InChI: InChI=1S/C11H16N2O2/c1-3-4-10-9(11(14)15-2)6-5-8(7-12)13-10/h5-6H,3-4,7,12H2,1-2H3
• InChIKey: KDZRAPRBAMZNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(aminomethyl)-2-propylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(aminomethyl)-2-propylpyridine-3-carboxylate
• Synonyms: methyl 6-(aminomethyl)-2-propylpyridine-3-carboxylate

Database IDs

• PubChem SID: 164304943
• PubChem CID: 71758644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.448219
• LogD (pH = 7.4): 0.15699539
• Log P: 1.2427653
• Molar Refractivity: 57.697 cm^3
• Polarizability: 22.664303 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%