methyl 3-[(6-methylpyridin-2-yl)amino]propanoate

• ChemBase ID: 276684
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1c(NCCC(=O)OC)cccc1C
• Canonical SMILES: COC(=O)CCNc1cccc(n1)C
• InChI: InChI=1S/C10H14N2O2/c1-8-4-3-5-9(12-8)11-7-6-10(13)14-2/h3-5H,6-7H2,1-2H3,(H,11,12)
• InChIKey: GHPNFPVRTDNHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(6-methylpyridin-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(6-methylpyridin-2-yl)amino]propanoate
• Synonyms: methyl 3-[(6-methylpyridin-2-yl)amino]propanoate

Database IDs

• MDL Number: MFCD12806956
• PubChem SID: 164332594
• PubChem CID: 54594304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7191319
• LogD (pH = 7.4): 0.59489226
• Log P: 0.8150693
• Molar Refractivity: 54.553 cm^3
• Polarizability: 20.474735 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%