2-amino-1-(naphthalen-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 266900
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1(c2c(ccc1)cccc2)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C12H11NO.ClH/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11;/h1-7H,8,13H2;1H
• InChIKey: AGUPZPWJDHPXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(naphthalen-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(naphthalen-1-yl)ethanone hydrochloride
• Synonyms: 2-amino-1-(naphthalen-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD11974305
• PubChem SID: 164322810
• PubChem CID: 12487184

CALCULATED PROPERTIES

• Acid pKa: 18.058603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16158175
• LogD (pH = 7.4): 1.3540244
• Log P: 1.5962403
• Molar Refractivity: 56.2707 cm^3
• Polarizability: 23.189787 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%