1,7-diazaspiro[3.5]nonan-2-one hydrochloride

• ChemBase ID: 262127
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: C1(=O)NC2(C1)CCNCC2.Cl
• Canonical SMILES: O=C1CC2(N1)CCNCC2.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c10-6-5-7(9-6)1-3-8-4-2-7;/h8H,1-5H2,(H,9,10);1H
• InChIKey: RSGOYALRWGEWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diazaspiro[3.5]nonan-2-one hydrochloride
• IUPAC Traditional name: 1,7-diazaspiro[3.5]nonan-2-one hydrochloride
• Synonyms: 1,7-diazaspiro[3.5]nonan-2-one hydrochloride

Database IDs

• MDL Number: MFCD14705573
• PubChem SID: 164318037
• PubChem CID: 47002149

CALCULATED PROPERTIES

• Acid pKa: 14.489913
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5197625
• LogD (pH = 7.4): -3.8176668
• Log P: -1.3007436
• Molar Refractivity: 37.5489 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -1.96

Product Information

• Purity: 95%