1-(pyridazin-3-yl)-1,4-diazepane

• ChemBase ID: 271315
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: N1(c2nnccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1cccnn1
• InChI: InChI=1S/C9H14N4/c1-3-9(12-11-5-1)13-7-2-4-10-6-8-13/h1,3,5,10H,2,4,6-8H2
• InChIKey: WUSMFRZBCSILTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridazin-3-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridazin-3-yl)-1,4-diazepane
• Synonyms: 1-(pyridazin-3-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD16767463
• PubChem SID: 164327225
• PubChem CID: 22053479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.178097
• LogD (pH = 7.4): -2.1092532
• Log P: 0.0023362066
• Molar Refractivity: 54.1273 cm^3
• Polarizability: 19.686203 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%