N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)acetamide

• ChemBase ID: 40553
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H17NO2/c19-16-8-4-12(5-9-16)10-17(20)18-15-7-6-13-2-1-3-14(13)11-15/h4-9,11,19H,1-3,10H2,(H,18,20)
• InChIKey: QTOMIDYVTFNRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)acetamide; N-(2,3-Dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)-acetamide

Database IDs

• CAS Number: 321853-28-5
• MDL Number: MFCD03425729
• PubChem SID: 162045316
• PubChem CID: 2763541

CALCULATED PROPERTIES

• Acid pKa: 9.497329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7493727
• LogD (pH = 7.4): 3.745979
• Log P: 3.749416
• Molar Refractivity: 80.505 cm^3
• Polarizability: 30.04531 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%