3-(4-aminophenyl)-2H-chromen-2-one

• ChemBase ID: 12476
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1cc2c(cc1)cc(c(=O)o2)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2
• InChIKey: LYIBWAQRUZXFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-aminophenyl)chromen-2-one
• Synonyms: 3-(4-Amino-phenyl)-chromen-2-one; 3-(4-aminophenyl)-2H-chromen-2-one

Database IDs

• CAS Number: 1218-54-8
• MDL Number: MFCD00297993
• PubChem SID: 160975783
• PubChem CID: 310860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6203008
• LogD (pH = 7.4): 2.6224935
• Log P: 2.6225214
• Molar Refractivity: 70.7011 cm^3
• Polarizability: 26.500757 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false