7-amino-2-[4-(dimethylamino)phenyl]-8-nitro-4H-chromen-4-one

• ChemBase ID: 64022
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c12c([N+](=O)[O-])c(ccc1c(=O)cc(o2)c1ccc(cc1)N(C)C)N
• Canonical SMILES: CN(c1ccc(cc1)c1cc(=O)c2c(o1)c([N+](=O)[O-])c(cc2)N)C
• InChI: InChI=1S/C17H15N3O4/c1-19(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(20(22)23)17(12)24-15/h3-9H,18H2,1-2H3
• InChIKey: BNJDGDCGPXBWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-[4-(dimethylamino)phenyl]-8-nitro-4H-chromen-4-one
• IUPAC Traditional name: 7-amino-2-[4-(dimethylamino)phenyl]-8-nitrochromen-4-one
• Synonyms: 7-Amino-2-(4-(dimethylamino)phenyl)-8-nitro-4H-chromen-4-one

Database IDs

• CAS Number: 1258637-96-5
• MDL Number: MFCD18433530
• PubChem SID: 162029761
• PubChem CID: 66521676

CALCULATED PROPERTIES

• Acid pKa: 14.601704
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8206637
• LogD (pH = 7.4): 2.8362844
• Log P: 2.8364873
• Molar Refractivity: 93.4249 cm^3
• Polarizability: 33.11657 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%