ethyl 3-amino-2-(pyridin-3-ylmethyl)propanoate dihydrochloride

• ChemBase ID: 264628
• Molecular Formular: C11H18Cl2N2O2
• Molecular Mass: 281.17882
• Monoisotopic Mass: 280.07453319
• SMILES: C(C(=O)OCC)(Cc1cnccc1)CN.Cl.Cl
• Canonical SMILES: CCOC(=O)C(Cc1cccnc1)CN.Cl.Cl
• InChI: InChI=1S/C11H16N2O2.2ClH/c1-2-15-11(14)10(7-12)6-9-4-3-5-13-8-9;;/h3-5,8,10H,2,6-7,12H2,1H3;2*1H
• InChIKey: RKEBZTVRFOSNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-(pyridin-3-ylmethyl)propanoate dihydrochloride
• IUPAC Traditional name: ethyl 3-amino-2-(pyridin-3-ylmethyl)propanoate dihydrochloride
• Synonyms: ethyl 3-amino-2-(pyridin-3-ylmethyl)propanoate dihydrochloride

Database IDs

• MDL Number: MFCD13368252
• PubChem SID: 164320538
• PubChem CID: 47002248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5325541
• LogD (pH = 7.4): -1.2305895
• Log P: 0.49592566
• Molar Refractivity: 57.3341 cm^3
• Polarizability: 22.767742 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.51

Product Information

• Purity: 95%