ethyl 2-amino-3-(pyridin-4-yl)propanoate

• ChemBase ID: 238850
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(C(Cc1ccncc1)N)OCC
• Canonical SMILES: CCOC(=O)C(Cc1ccncc1)N
• InChI: InChI=1S/C10H14N2O2/c1-2-14-10(13)9(11)7-8-3-5-12-6-4-8/h3-6,9H,2,7,11H2,1H3
• InChIKey: PGLHBDYDTHKWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: ethyl 2-amino-3-(pyridin-4-yl)propanoate
• Synonyms: ethyl 2-amino-3-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD05228162
• PubChem SID: 164294760
• PubChem CID: 5214466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1697457
• LogD (pH = 7.4): 0.23589864
• Log P: 0.36264464
• Molar Refractivity: 52.4771 cm^3
• Polarizability: 20.927944 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%