ethyl 2-amino-2-(naphthalen-1-yl)acetate hydrochloride

• ChemBase ID: 265555
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: c1(C(C(=O)OCC)N)c2c(ccc1)cccc2.Cl
• Canonical SMILES: CCOC(=O)C(c1cccc2c1cccc2)N.Cl
• InChI: InChI=1S/C14H15NO2.ClH/c1-2-17-14(16)13(15)12-9-5-7-10-6-3-4-8-11(10)12;/h3-9,13H,2,15H2,1H3;1H
• InChIKey: BHLRFXUJAVTYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-(naphthalen-1-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-(naphthalen-1-yl)acetate hydrochloride
• Synonyms: ethyl 2-amino-2-(naphthalen-1-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD14705788
• PubChem SID: 164321465
• PubChem CID: 47002446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93583304
• LogD (pH = 7.4): 2.1768258
• Log P: 2.2811327
• Molar Refractivity: 66.3292 cm^3
• Polarizability: 27.529093 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%