1-{4-[(3-chloropyrazin-2-yl)methyl]azepan-1-yl}ethan-1-one

• ChemBase ID: 62059
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(C(=O)C)CCC(Cc2c(nccn2)Cl)CCC1
• Canonical SMILES: CC(=O)N1CCCC(CC1)Cc1nccnc1Cl
• InChI: InChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(4-8-17)9-12-13(14)16-6-5-15-12/h5-6,11H,2-4,7-9H2,1H3
• InChIKey: FAMOJTRMHIHCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-chloropyrazin-2-yl)methyl]azepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-chloropyrazin-2-yl)methyl]azepan-1-yl}ethanone
• Synonyms: 1-[4-(3-Chloro-pyrazin-2-ylmethyl)-azepan-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691627
• PubChem SID: 162027798
• PubChem CID: 66510061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84017867
• LogD (pH = 7.4): 0.84018326
• Log P: 0.8401833
• Molar Refractivity: 71.3754 cm^3
• Polarizability: 27.48434 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