3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 276226
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CCBr
• Canonical SMILES: BrCCN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C9H13BrN2O2/c10-5-6-12-7(13)9(11-8(12)14)3-1-2-4-9/h1-6H2,(H,11,14)
• InChIKey: YMGZPVIVRDIJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD09815128
• PubChem SID: 164332136
• PubChem CID: 24689256

CALCULATED PROPERTIES

• Acid pKa: 10.448987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2062849
• LogD (pH = 7.4): 1.2059064
• Log P: 1.2062898
• Molar Refractivity: 54.7226 cm^3
• Polarizability: 21.194351 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%