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

• ChemBase ID: 270678
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c12cc(CC(=O)N)ccc1CCC2
• Canonical SMILES: NC(=O)Cc1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H13NO/c12-11(13)7-8-4-5-9-2-1-3-10(9)6-8/h4-6H,1-3,7H2,(H2,12,13)
• InChIKey: VSMBILMPNDFDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yl)acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-5-yl)acetamide

Database IDs

• MDL Number: MFCD10663091
• PubChem SID: 164326588
• PubChem CID: 17908946

CALCULATED PROPERTIES

• Acid pKa: 16.559998
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8117371
• LogD (pH = 7.4): 1.8117371
• Log P: 1.8117371
• Molar Refractivity: 52.069 cm^3
• Polarizability: 19.85636 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%