1,4-dioxa-8-azaspiro[4.5]decane hydrochloride

• ChemBase ID: 152875
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CNCCC21OCCO2.Cl
• Canonical SMILES: N1CCC2(CC1)OCCO2.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-3-8-4-2-7(1)9-5-6-10-7;/h8H,1-6H2;1H
• InChIKey: VXBPZOLCIITMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxa-8-azaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 1,4-dioxa-8-azaspiro[4.5]decane hydrochloride
• Synonyms: 4-Piperidone ethylene acetal hydrochloride; 1,4-Dioxa-8-azaspiro[4.5]decane hydrochloride; 1,4-Dioxa-8-azaspiro[4.5]decane hydrochloride; 4-哌啶酮缩乙二醇 盐酸盐; 1,4-二叠氮-8-壬烯 盐酸盐

Database IDs

• CAS Number: 42899-11-6
• MDL Number: MFCD03791123
• Beilstein Number: 7304914
• PubChem SID: 24890008; 162247018
• PubChem CID: 16218795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7245088
• LogD (pH = 7.4): -1.7732062
• Log P: 0.47091192
• Molar Refractivity: 36.5912 cm^3
• Polarizability: 15.092001 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197 °C; 193-198 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.5% (T); 95+%; 97%
• Grade: puriss.
• Empirical Formula (Hill Notation): C7H13NO2 · HCl