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

• ChemBase ID: 45023
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)c2c(C(C1)O)cccc2N
• Canonical SMILES: OC1CC(=O)c2c1cccc2N
• InChI: InChI=1S/C9H9NO2/c10-6-3-1-2-5-7(11)4-8(12)9(5)6/h1-3,7,11H,4,10H2
• InChIKey: BKELERWEBOXGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-amino-3-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 7-Amino-3-hydroxy-1-indanone

Database IDs

• CAS Number: 352000-78-3
• MDL Number: MFCD12827809
• PubChem SID: 162049786
• PubChem CID: 45588335

CALCULATED PROPERTIES

• Acid pKa: 13.995615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5824993
• LogD (pH = 7.4): 0.5827235
• Log P: 0.5827264
• Molar Refractivity: 45.7876 cm^3
• Polarizability: 16.937374 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%