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

• ChemBase ID: 50676
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12C(=O)CCc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H9NO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4,10H2
• InChIKey: UOJCPAAEKXNPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-amino-2,3-dihydroinden-1-one
• Synonyms: 6-Amino-1-indanone; 6-Amino-2,3-dihydro-1H-inden-1-one; 6-Amino-2,3-dihydro-1-oxo-1H-indene; 6-Aminoindan-1-one; 6-Aminoindanone

Database IDs

• CAS Number: 69975-65-1
• MDL Number: MFCD00100747
• PubChem SID: 162055439
• PubChem CID: 312895

CALCULATED PROPERTIES

• Acid pKa: 16.650606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0050054
• LogD (pH = 7.4): 1.0075969
• Log P: 1.00763
• Molar Refractivity: 44.4261 cm^3
• Polarizability: 16.311419 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 (dec) °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%