4-(dimethylamino)pyridin-1-ium dibromane bromide

• ChemBase ID: 299025
• Molecular Formular: C7H11Br3N2
• Molecular Mass: 362.88764
• Monoisotopic Mass: 359.84723436
• SMILES: [nH+]1ccc(cc1)N(C)C.BrBr.[Br-]
• Canonical SMILES: CN(c1cc[nH+]cc1)C.BrBr.[Br-]
• InChI: InChI=1S/C7H10N2.Br2.BrH/c1-9(2)7-3-5-8-6-4-7;1-2;/h3-6H,1-2H3;;1H
• InChIKey: YYMYHCVIDRMBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)pyridin-1-ium dibromane bromide
• IUPAC Traditional name: 4-dimethylaminopyridine Brom bromide
• Synonyms: 4-(Dimethylamino)pyridine bromide perbromide; 4-(Dimethylamino)pyridine tribromide

Database IDs

• CAS Number: 92976-81-3
• MDL Number: MFCD00043439
• PubChem SID: 180684556
• PubChem CID: 11349021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11969553
• LogD (pH = 7.4): 0.008813705
• Log P: 0.86361724
• Molar Refractivity: 39.5884 cm^3
• Polarizability: 14.486068 Å^3
• Polar Surface Area: 17.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501

Product Information

• Purity: 97%