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

• ChemBase ID: 235401
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: C(=O)(C(Cc1ccncc1)N)OCC.Cl.Cl
• Canonical SMILES: CCOC(=O)C(Cc1ccncc1)N.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-2-14-10(13)9(11)7-8-3-5-12-6-4-8;;/h3-6,9H,2,7,11H2,1H3;2*1H
• InChIKey: GLDATCZIZVRQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056415
• PubChem SID: 164291311
• PubChem CID: 71755503

CALCULATED PROPERTIES

• Polarizability: 20.927944 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%