[3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid

• ChemBase ID: 105403
• Molecular Formular: C20H23BrN2O4
• Molecular Mass: 435.31162
• Monoisotopic Mass: 434.08411923
• SMILES: CN(C)CCC(c1ccc(Br)cc1)c1ncccc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN(CCC(c1ccccn1)c1ccc(cc1)Br)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: SRGKFVAASLQVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid
• IUPAC Traditional name: brompheniramine; butenedioic acid
• Synonyms: 2-(p-Bromo-a-(2-dimethylamino)ethyl)benzyl)pyridine maleate; Parabromodylamine maleate; BROMPHENIRAMINE MALEATE SALT

Database IDs

• CAS Number: 980-71-2
• EC Number: 213-562-9
• PubChem SID: 162092502
• PubChem CID: 21933724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36835155
• LogD (pH = 7.4): 1.683695
• Log P: 3.7496588
• Molar Refractivity: 83.6683 cm^3
• Polarizability: 32.339294 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: US4025000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190045

Maleate Salt
Crystalline