4-[(5-bromopyrazin-2-yl)methyl]-1-(propan-2-yl)azepane

• ChemBase ID: 62082
• Molecular Formular: C14H22BrN3
• Molecular Mass: 312.24858
• Monoisotopic Mass: 311.09970972
• SMILES: N1(CCC(Cc2ncc(nc2)Br)CCC1)C(C)C
• Canonical SMILES: Brc1ncc(nc1)CC1CCCN(CC1)C(C)C
• InChI: InChI=1S/C14H22BrN3/c1-11(2)18-6-3-4-12(5-7-18)8-13-9-17-14(15)10-16-13/h9-12H,3-8H2,1-2H3
• InChIKey: BGDSKTCHPQLOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrazin-2-yl)methyl]-1-(propan-2-yl)azepane
• IUPAC Traditional name: 4-[(5-bromopyrazin-2-yl)methyl]-1-isopropylazepane
• Synonyms: 4-(5-Bromo-pyrazin-2-ylmethyl)-1-isopropyl-azepane

Database IDs

• MDL Number: MFCD19691498
• PubChem SID: 162027821
• PubChem CID: 66509923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92490375
• LogD (pH = 7.4): -0.030241672
• Log P: 2.5367248
• Molar Refractivity: 78.8705 cm^3
• Polarizability: 30.451317 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false