2-[4-(dimethylamino)phenyl]-7,8-dimethoxy-4H-chromen-4-one hydrobromide

• ChemBase ID: 71234
• Molecular Formular: C19H20BrNO4
• Molecular Mass: 406.2704
• Monoisotopic Mass: 405.05757013
• SMILES: CN(C)c1ccc(cc1)c1cc(=O)c2ccc(c(c2o1)OC)OC.Br
• Canonical SMILES: COc1c(OC)ccc2c1oc(cc2=O)c1ccc(cc1)N(C)C.Br
• InChI: InChI=1S/C19H19NO4.BrH/c1-20(2)13-7-5-12(6-8-13)17-11-15(21)14-9-10-16(22-3)19(23-4)18(14)24-17;/h5-11H,1-4H3;1H
• InChIKey: XQSSTERYBODMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-7,8-dimethoxy-4H-chromen-4-one hydrobromide
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-7,8-dimethoxychromen-4-one hydrobromide
• Synonyms: 2-(4-(Dimethylamino)phenyl)-7,8-dimethoxy-4H-chromen-4-one hydrobromide

Database IDs

• CAS Number: 1205548-03-3
• MDL Number: MFCD19443942
• PubChem SID: 162036824
• PubChem CID: 66521679

CALCULATED PROPERTIES

• Acid pKa: 16.152159
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7442667
• LogD (pH = 7.4): 2.7598836
• Log P: 2.7600865
• Molar Refractivity: 94.3262 cm^3
• Polarizability: 35.125404 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%