1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 61460
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C1CNCCC21N(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCN(C21CCNCC2)c1ccccc1
• InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
• InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: 1-Phenyl-4-oxo-1,3,8-triazaspiro[4.5]decane; NSC 96918; 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one; 4-Oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decane; 4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane; 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one; 1-苯基-1,3,8-三唑螺环[4.5]十烷-4-酮

Database IDs

• CAS Number: 1021-25-6
• EC Number: 213-819-5
• MDL Number: MFCD00005977
• Beilstein Number: 617685
• PubChem SID: 24887422; 162027201; 24898498
• PubChem CID: 70556

CALCULATED PROPERTIES

• Acid pKa: 12.025911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4159174
• LogD (pH = 7.4): -1.523373
• Log P: 0.78648776
• Molar Refractivity: 66.3268 cm^3
• Polarizability: 25.634092 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-191 °C; 188-191°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Htr1a(24473), Htr2a(29595), Htr2c(25187)

Product Information

• Purity: ≥96.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C13H17N3O

DETAILS

Toronto Research Chemicals - P337375

1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is a metabolite of long acting neuroleptic agent Fluspirilene (F599800). 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is also a basic metabolite formed from butyrophenone type agents.

REFERENCES

• Heykants, J.P.P.: Life Sci., 8, 1029 (1969)
• Higashi, Y. et al.: J. Liq. Chrom. Rel. Technol.,