1-(3,5-dichloropyridin-4-yl)-1,4-diazepane dihydrochloride

• ChemBase ID: 74711
• Molecular Formular: C10H15Cl4N3
• Molecular Mass: 319.0582
• Monoisotopic Mass: 317.00200822
• SMILES: n1cc(c(c(c1)Cl)N1CCNCCC1)Cl.Cl.Cl
• Canonical SMILES: Clc1cncc(c1N1CCNCCC1)Cl.Cl.Cl
• InChI: InChI=1S/C10H13Cl2N3.2ClH/c11-8-6-14-7-9(12)10(8)15-4-1-2-13-3-5-15;;/h6-7,13H,1-5H2;2*1H
• InChIKey: WJYZTPLPVLJTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-4-yl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(3,5-dichloropyridin-4-yl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(3,5-Dichloropyridin-4-yl)-1,4-diazepane dihydrochloride; 1-(3,5-Dichloropyridin-4-yl)homopiperazine dihydrochloride

Database IDs

• PubChem SID: 162104357
• PubChem CID: 44118774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.758289
• LogD (pH = 7.4): -0.54113847
• Log P: 1.5957379
• Molar Refractivity: 63.5601 cm^3
• Polarizability: 24.384893 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant