1-[(4-bromophenyl)methyl]-1,4-diazepane

• ChemBase ID: 75960
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: Brc1ccc(cc1)CN1CCCNCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
• InChIKey: PUTBARDRYLXING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(4-bromobenzyl)-1,4-diazepane; 1-(4-Bromobenzyl)-1,4-diazepane; 1-(4-Bromobenzyl)homopiperazine 97%

Database IDs

• CAS Number: 690632-73-6
• MDL Number: MFCD03407498
• PubChem SID: 162040878
• PubChem CID: 2794807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.334217
• LogD (pH = 7.4): -0.3121299
• Log P: 2.2074265
• Molar Refractivity: 67.8443 cm^3
• Polarizability: 26.383453 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%