3-amino-2-phenyl-1H-inden-1-one

• ChemBase ID: 81207
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: O=C1C(=C(c2ccccc12)N)c1ccccc1
• Canonical SMILES: O=C1c2ccccc2C(=C1c1ccccc1)N
• InChI: InChI=1S/C15H11NO/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H,16H2
• InChIKey: HLEKBTIHDXNOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-phenyl-1H-inden-1-one
• IUPAC Traditional name: 3-amino-2-phenylinden-1-one
• Synonyms: 3-Amino-2-phenylindenone; 3-amino-2-phenyl-1H-inden-1-one; 3-amino-2-phenyl-1H-inden-1-one, tech.; 3-氨基-2-苯基二氢茚酮

Database IDs

• CAS Number: 1947-47-3
• EC Number: 000-000-0
• MDL Number: MFCD00051614
• Beilstein Number: 1875348
• PubChem SID: 162068326
• PubChem CID: 291219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1944394
• LogD (pH = 7.4): 2.1944394
• Log P: 2.1944394
• Molar Refractivity: 68.8209 cm^3
• Polarizability: 25.830315 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.94948

PROPERTIES

Physical Property

• Melting Point: 268-274°C; 270-273°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 90%; 98%