4-[(6-chloropyridazin-3-yl)methyl]-1-(propan-2-yl)azepane

• ChemBase ID: 62083
• Molecular Formular: C14H22ClN3
• Molecular Mass: 267.79758
• Monoisotopic Mass: 267.1502254
• SMILES: N1(CCC(Cc2nnc(Cl)cc2)CCC1)C(C)C
• Canonical SMILES: Clc1ccc(nn1)CC1CCCN(CC1)C(C)C
• InChI: InChI=1S/C14H22ClN3/c1-11(2)18-8-3-4-12(7-9-18)10-13-5-6-14(15)17-16-13/h5-6,11-12H,3-4,7-10H2,1-2H3
• InChIKey: CWUVXVKMUNWULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridazin-3-yl)methyl]-1-(propan-2-yl)azepane
• IUPAC Traditional name: 4-[(6-chloropyridazin-3-yl)methyl]-1-isopropylazepane
• Synonyms: 4-(6-Chloro-pyridazin-3-ylmethyl)-1-isopropyl-azepane

Database IDs

• MDL Number: MFCD21605786
• PubChem SID: 162027822
• PubChem CID: 66509250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.84036094
• LogD (pH = 7.4): 0.023224194
• Log P: 2.6245744
• Molar Refractivity: 78.2918 cm^3
• Polarizability: 29.621134 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false