6-amino-2H-chromen-2-one

• ChemBase ID: 61437
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12oc(=O)ccc1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2
• InChIKey: ZOJAINJCZSVZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H-chromen-2-one
• IUPAC Traditional name: 6-aminochromen-2-one
• Synonyms: 6-Amino-chromen-2-one; 6-amino-2H-chromen-2-one

Database IDs

• CAS Number: 14415-44-2
• MDL Number: MFCD00115435
• PubChem SID: 162027178
• PubChem CID: 46153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9478479
• LogD (pH = 7.4): 0.9543501
• Log P: 0.9544337
• Molar Refractivity: 46.249 cm^3
• Polarizability: 16.83879 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.014

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%