N-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

• ChemBase ID: 83373
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N(c1cc2c(cc1)C(=O)CCC2)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14)
• InChIKey: WEBCZGJWXXPNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
• IUPAC Traditional name: N-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)acetamide
• Synonyms: N1-(5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide; 6-Acetamido-1,2,3,4-tetrahydronaphthalen-1-one 97%; N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

Database IDs

• CAS Number: 88611-67-0
• MDL Number: MFCD00099461
• PubChem SID: 162070491
• PubChem CID: 2780190

CALCULATED PROPERTIES

• Acid pKa: 13.762713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5188351
• LogD (pH = 7.4): 1.5188348
• Log P: 1.5188351
• Molar Refractivity: 59.1897 cm^3
• Polarizability: 21.89283 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%