1-{4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl}ethan-1-one

• ChemBase ID: 62055
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(C(=O)C)CCC(Cc2nnc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(nn1)CC1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C13H18ClN3O/c1-10(18)17-7-2-3-11(6-8-17)9-12-4-5-13(14)16-15-12/h4-5,11H,2-3,6-9H2,1H3
• InChIKey: GIBZSPFHAOLOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl}ethanone
• Synonyms: 1-[4-(6-Chloro-pyridazin-3-ylmethyl)-azepan-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691631
• PubChem SID: 162027794
• PubChem CID: 66510068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0780549
• LogD (pH = 7.4): 1.0780854
• Log P: 1.0780858
• Molar Refractivity: 73.3956 cm^3
• Polarizability: 27.491516 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