methyl 3-[(pyridin-4-ylmethyl)amino]propanoate

• ChemBase ID: 236558
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(CCNCc1ccncc1)OC
• Canonical SMILES: COC(=O)CCNCc1ccncc1
• InChI: InChI=1S/C10H14N2O2/c1-14-10(13)4-7-12-8-9-2-5-11-6-3-9/h2-3,5-6,12H,4,7-8H2,1H3
• InChIKey: JJAFFBYTWQDDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(pyridin-4-ylmethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(pyridin-4-ylmethyl)amino]propanoate
• Synonyms: methyl 3-[(pyridin-4-ylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD06637775
• PubChem SID: 164292468
• PubChem CID: 43087265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7558148
• LogD (pH = 7.4): -1.1597867
• Log P: 0.17481232
• Molar Refractivity: 52.7022 cm^3
• Polarizability: 20.926147 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%