1-{4-[(5-bromopyrazin-2-yl)methyl]azepan-1-yl}ethan-1-one

• ChemBase ID: 62050
• Molecular Formular: C13H18BrN3O
• Molecular Mass: 312.20552
• Monoisotopic Mass: 311.06332421
• SMILES: N1(C(=O)C)CCC(Cc2ncc(nc2)Br)CCC1
• Canonical SMILES: Brc1ncc(nc1)CC1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C13H18BrN3O/c1-10(18)17-5-2-3-11(4-6-17)7-12-8-16-13(14)9-15-12/h8-9,11H,2-7H2,1H3
• InChIKey: OAYNVLYGHMZMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-bromopyrazin-2-yl)methyl]azepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(5-bromopyrazin-2-yl)methyl]azepan-1-yl}ethanone
• Synonyms: 1-[4-(5-Bromo-pyrazin-2-ylmethyl)-azepan-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691528
• PubChem SID: 162027789
• PubChem CID: 66509820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9902327
• LogD (pH = 7.4): 0.99023604
• Log P: 0.9902361
• Molar Refractivity: 73.9743 cm^3
• Polarizability: 28.397411 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false