6-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride

• ChemBase ID: 285330
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: N1C(=O)C2(NC1=O)C(CN)CCC2.Cl
• Canonical SMILES: NCC1CCCC21NC(=O)NC2=O.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c9-4-5-2-1-3-8(5)6(12)10-7(13)11-8;/h5H,1-4,9H2,(H2,10,11,12,13);1H
• InChIKey: SJIPSFGMEFMOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride
• Synonyms: 6-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD20731238
• PubChem SID: 180670861
• PubChem CID: 56828138

CALCULATED PROPERTIES

• Acid pKa: 10.439361
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.024386
• LogD (pH = 7.4): -3.5023396
• Log P: -1.5516255
• Molar Refractivity: 45.4581 cm^3
• Polarizability: 18.015432 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%