1-(pyridin-4-yl)-1,4-diazepane dihydrochloride

• ChemBase ID: 74252
• Molecular Formular: C10H17Cl2N3
• Molecular Mass: 250.16808
• Monoisotopic Mass: 249.07995292
• SMILES: N1(c2ccncc2)CCCNCC1.Cl.Cl
• Canonical SMILES: N1CCCN(CC1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10;;/h2-3,5-6,11H,1,4,7-9H2;2*1H
• InChIKey: RAIWYJZONPBCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(pyridin-4-yl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(Pyridin-4-yl)-1,4-diazepane dihydrochloride; 1-(Pyridin-4-yl)homopiperazine dihydrochloride 97%

Database IDs

• CAS Number: 851292-41-6
• MDL Number: MFCD03428578
• PubChem SID: 162039171
• PubChem CID: 2760507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7825274
• LogD (pH = 7.4): -2.6291158
• Log P: 0.38764864
• Molar Refractivity: 53.9505 cm^3
• Polarizability: 20.574553 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°C

Safety Information

• Storage Warning: Irritant