1-(5-bromopyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 10513
• Molecular Formular: C9H13BrN4
• Molecular Mass: 257.13032
• Monoisotopic Mass: 256.03235844
• SMILES: C1N(CCNCC1)c1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)N1CCNCCC1
• InChI: InChI=1S/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2
• InChIKey: XKAYYTATJMNDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-(5-Bromopyrimidin-2-yl)[1,4]diazepane; 1-(5-Bromopyrimidin-2-yl)-[1,4]-diazepane

Database IDs

• CAS Number: 41838-46-4
• MDL Number: MFCD03426069
• PubChem SID: 160973820
• PubChem CID: 2761040

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0426767
• LogD (pH = 7.4): -0.94287986
• Log P: 1.1293494
• Molar Refractivity: 60.3405 cm^3
• Polarizability: 22.528387 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false