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

• ChemBase ID: 804789
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1(=O)CC(c2ccccc12)N
• Canonical SMILES: O=C1CC(c2c1cccc2)N
• InChI: InChI=1S/C9H9NO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5,10H2
• InChIKey: HNXHMCTUYDVMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-amino-2,3-dihydroinden-1-one
• Synonyms: 3-AMINO-1-INDANONE

Database IDs

• CAS Number: 117291-44-8

CALCULATED PROPERTIES

• Acid pKa: 15.150697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.232428
• LogD (pH = 7.4): -0.87558985
• Log P: 0.6547706
• Molar Refractivity: 42.7447 cm^3
• Polarizability: 16.699793 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%