3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine

• ChemBase ID: 265728
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: n1nc(ccc1c1cc2c(OCCCO2)cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H11ClN2O2/c14-13-5-3-10(15-16-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2
• InChIKey: PCZHNBRWOOSOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
• Synonyms: 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine

Database IDs

• MDL Number: MFCD12078679
• PubChem SID: 164321638
• PubChem CID: 43583883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2061906
• LogD (pH = 7.4): 2.2061932
• Log P: 2.2061932
• Molar Refractivity: 70.2175 cm^3
• Polarizability: 27.586416 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%