(3-aminopropyl)(2-bromoethyl)amine dihydrobromide

• ChemBase ID: 68442
• Molecular Formular: C5H15Br3N2
• Molecular Mass: 342.898
• Monoisotopic Mass: 339.87853449
• SMILES: C(CCN)NCCBr.Br.Br
• Canonical SMILES: NCCCNCCBr.Br.Br
• InChI: InChI=1S/C5H13BrN2.2BrH/c6-2-5-8-4-1-3-7;;/h8H,1-5,7H2;2*1H
• InChIKey: QJWQDMBGXNKPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(2-bromoethyl)amine dihydrobromide
• IUPAC Traditional name: (3-aminopropyl)(2-bromoethyl)amine dihydrobromide
• Synonyms: N-(2-Bromoethyl)-1,3-propanediamine dihydrobromide

Database IDs

• CAS Number: 23545-42-8
• MDL Number: MFCD00460336
• PubChem SID: 162034173
• PubChem CID: 13354961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.695548
• LogD (pH = 7.4): -3.551732
• Log P: -0.07991744
• Molar Refractivity: 39.8354 cm^3
• Polarizability: 15.696341 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%