6-(pyridazin-3-ylmethyl)-1,4-oxazepane hydrochloride

• ChemBase ID: 62145
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: n1ncccc1CC1CNCCOC1.Cl
• Canonical SMILES: C1CNCC(CO1)Cc1cccnn1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-2-10(13-12-3-1)6-9-7-11-4-5-14-8-9;/h1-3,9,11H,4-8H2;1H
• InChIKey: OAJBMNMTQXBLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyridazin-3-ylmethyl)-1,4-oxazepane hydrochloride
• IUPAC Traditional name: 6-(pyridazin-3-ylmethyl)-1,4-oxazepane hydrochloride
• Synonyms: 6-Pyridazin-3-ylmethyl-[1,4]oxazepane hydrochloride

Database IDs

• MDL Number: MFCD21605798
• PubChem SID: 162027884
• PubChem CID: 71298552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7791362
• LogD (pH = 7.4): -2.628103
• Log P: -0.6172494
• Molar Refractivity: 55.0283 cm^3
• Polarizability: 21.006283 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false