ethyl 3-[(pyridin-3-ylmethyl)amino]propanoate

• ChemBase ID: 24290
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(CCNCc1cnccc1)OCC
• Canonical SMILES: CCOC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C11H16N2O2/c1-2-15-11(14)5-7-13-9-10-4-3-6-12-8-10/h3-4,6,8,13H,2,5,7,9H2,1H3
• InChIKey: PASHPBRYVXNGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(pyridin-3-ylmethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(pyridin-3-ylmethyl)amino]propanoate
• Synonyms: ethyl 3-[(pyridin-3-ylmethyl)amino]propanoate; Ethyl 3-[(3-pyridinylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD10687258
• PubChem SID: 160987597
• PubChem CID: 28306987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3485768
• LogD (pH = 7.4): -0.7139339
• Log P: 0.53162026
• Molar Refractivity: 57.4508 cm^3
• Polarizability: 22.765865 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%