1,5,9-triazacyclotridecane trihydrobromide

• ChemBase ID: 295502
• Molecular Formular: C10H26Br3N3
• Molecular Mass: 428.04554
• Monoisotopic Mass: 424.96768385
• SMILES: C1CCNCCCNCCCNC1.Br.Br.Br
• Canonical SMILES: C1CCNCCCCNCCCN1.Br.Br.Br
• InChI: InChI=1S/C10H23N3.3BrH/c1-2-6-12-8-4-10-13-9-3-7-11-5-1;;;/h11-13H,1-10H2;3*1H
• InChIKey: HRDCXXGINBVBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9-triazacyclotridecane trihydrobromide
• IUPAC Traditional name: 1,5,9-triazacyclotridecane trihydrobromide
• Synonyms: 1,5,9-Triazacyclotridecane trihydrobromide; 1,5,9-三氮环三癸烷三溴酸盐

Database IDs

• CAS Number: 74676-52-1
• MDL Number: MFCD00013326
• PubChem SID: 180681033
• PubChem CID: 24212082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -8.734546
• LogD (pH = 7.4): -6.5312777
• Log P: -0.39596835
• Molar Refractivity: 57.414 cm^3
• Polarizability: 23.024387 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 300°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%