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

• ChemBase ID: 42089
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1(cc2c(cc1)cccc2)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C12H11NO.ClH/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11;/h1-7H,8,13H2;1H
• InChIKey: ABUOEFHIWKRZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38061-36-8
• MDL Number: MFCD08056659
• PubChem SID: 162046852
• PubChem CID: 12487185

CALCULATED PROPERTIES

• Acid pKa: 18.195658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17806861
• LogD (pH = 7.4): 1.3463675
• Log P: 1.5962403
• Molar Refractivity: 56.2707 cm^3
• Polarizability: 23.187235 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%