7,8-diamino-2-[4-(dimethylamino)phenyl]-4H-chromen-4-one trihydrochloride

• ChemBase ID: 63802
• Molecular Formular: C17H20Cl3N3O2
• Molecular Mass: 404.7186
• Monoisotopic Mass: 403.06210994
• SMILES: c12c(N)c(N)ccc1c(=O)cc(c1ccc(N(C)C)cc1)o2.Cl.Cl.Cl
• Canonical SMILES: CN(c1ccc(cc1)c1cc(=O)c2c(o1)c(N)c(cc2)N)C.Cl.Cl.Cl
• InChI: InChI=1S/C17H17N3O2.3ClH/c1-20(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(19)17(12)22-15;;;/h3-9H,18-19H2,1-2H3;3*1H
• InChIKey: XYKZQWJOSUVOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-diamino-2-[4-(dimethylamino)phenyl]-4H-chromen-4-one trihydrochloride
• IUPAC Traditional name: 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one trihydrochloride
• Synonyms: 7,8-Diamino-2-(4-(dimethylamino)phenyl)-4H-chromen-4-one trihydrochloride

Database IDs

• CAS Number: 1258638-65-1
• MDL Number: MFCD18433529
• PubChem SID: 162029541
• PubChem CID: 66521733

CALCULATED PROPERTIES

• Acid pKa: 16.641342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4002789
• LogD (pH = 7.4): 1.4173555
• Log P: 1.417577
• Molar Refractivity: 90.8006 cm^3
• Polarizability: 32.368065 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%