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

• ChemBase ID: 83375
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: O=C1c2c(cc(cc2)N)CC1
• Canonical SMILES: Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H9NO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4,10H2
• InChIKey: HODOSJNSRPXYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-amino-2,3-dihydroinden-1-one
• Synonyms: 5-Amino-2,3-dihydro-1H-inden-1-one; 5-Amino-2,3-dihydro-1-oxo-1H-indene; 5-Aminoindan-1-one

Database IDs

• CAS Number: 3470-54-0
• MDL Number: MFCD00099466
• PubChem SID: 162070493
• PubChem CID: 312890

CALCULATED PROPERTIES

• Acid pKa: 16.728897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0066146
• LogD (pH = 7.4): 1.0076172
• Log P: 1.00763
• Molar Refractivity: 44.4261 cm^3
• Polarizability: 16.310602 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 97%