2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride

• ChemBase ID: 797334
• Molecular Formular: C11H19ClN2O
• Molecular Mass: 230.73436
• Monoisotopic Mass: 230.11859092
• SMILES: Cl.N1=C(NC(=O)C21CCCC2)CCCC
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCCC2.Cl
• InChI: InChI=1S/C11H18N2O.ClH/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11;/h2-8H2,1H3,(H,12,13,14);1H
• InChIKey: WWRHZLCKSVQRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride
• IUPAC Traditional name: 2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride
• Synonyms: 2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride

Database IDs

• CAS Number: 138402-05-8

CALCULATED PROPERTIES

• Acid pKa: 13.21761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0357492
• LogD (pH = 7.4): 2.06808
• Log P: 2.0685089
• Molar Refractivity: 54.7084 cm^3
• Polarizability: 21.4686 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%