2,7-diazaspiro[4.5]decan-1-one hydrochloride

• ChemBase ID: 69082
• Molecular Formular: C8H15ClN2O
• Molecular Mass: 190.6705
• Monoisotopic Mass: 190.08729079
• SMILES: C1(=O)NCCC21CNCCC2.Cl
• Canonical SMILES: O=C1NCCC21CCCNC2.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c11-7-8(3-5-10-7)2-1-4-9-6-8;/h9H,1-6H2,(H,10,11);1H
• InChIKey: YZBYELXEGPPFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diazaspiro[4.5]decan-1-one hydrochloride
• IUPAC Traditional name: 2,7-diazaspiro[4.5]decan-1-one hydrochloride
• Synonyms: 2,7-Diazaspiro[4.5]decan-1-one hydrochloride

Database IDs

• CAS Number: 1187173-43-8
• MDL Number: MFCD08460858
• PubChem SID: 162034811
• PubChem CID: 45074126

CALCULATED PROPERTIES

• Acid pKa: 14.723292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6688256
• LogD (pH = 7.4): -2.7927356
• Log P: -0.4646455
• Molar Refractivity: 42.4096 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%