4-amino-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 50789
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12c(C(=O)CC1)cccc2N
• Canonical SMILES: O=C1CCc2c1cccc2N
• InChI: InChI=1S/C9H9NO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5,10H2
• InChIKey: HCPYYLKYVRPDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-amino-2,3-dihydroinden-1-one
• Synonyms: 4-Amino-1-indanone

Database IDs

• CAS Number: 51135-91-2
• MDL Number: MFCD06656902
• PubChem SID: 162055552
• PubChem CID: 22170214

CALCULATED PROPERTIES

• Acid pKa: 16.373217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0069997
• LogD (pH = 7.4): 1.0076221
• Log P: 1.00763
• Molar Refractivity: 44.4261 cm^3
• Polarizability: 16.311588 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%