1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one

HCID 70556

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Basic information

CAS: 1021-25-6
Standard SMILES: O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
Molecular formula: C13H17N3O
Average molar mass: 231.29 g/mol
Monoisotopic mass: 231.13716216

Names & identifiers

Preferred name: 1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one
IUPAC: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
English name: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular formula: C13H17N3O
Molecular weight: 231.29

Names & synonyms

1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one1021-25-6SpirodecanoneDTXSID001446351-Phenyl-1,3,8-triazaspiro(4.5)decan-4-oneRefChem:888842DTXCID1067126213-819-51-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl-MFCD00005977CHEMBL309711

Show more names

Fluspirilene Impurity 51-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one,95%>=96.0% (HPLC)BML-280 intermediateLABOTEST-BB LT008475641-Phenyl-1,3,8-triazaspiro[4.5purum4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane

1-Phenyl-1,3,8-triazaspiro[4,5]decan-4-one4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-one1-Phenyl-1,3,8-triaza-spiro[4,5]decan-4-oneEINECS 213-819-5NSC 96918SPIPERONE_met034A1ABU

Database identifiers

CAS: 1021-25-6
PubChem CID: 70556
DTXSID: DTXSID00144635
ChEMBL: CHEMBL309711
EC Number: 213-819-5
Nikkaji: J217.144I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 44.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 293

Experimental & physicochemical properties

Collision Cross Section151.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 188 · 188-191 °C
Boiling point: 373.38 °C · 373.38°C (rough estimate)
Density: 1.0744 · 1.0744 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 15.08 · 15.08±0.20(Predicted)
form: Solid
color: White to Pale Beige
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
SMILES: N1(C2=CC=CC=C2)C2(CCNCC2)C(=O)NC1
CAS DataBase Reference: 1021 · 1021-25-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 271 · P271-P280
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 10 · 10
HS Code: 29339980 · 29339980

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,3,8-Triazaspiro4.5decan-4-one, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
wgk: 3
hs_code: 29339980
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P271-P280

Chemistry & industry

Applications

Uses1-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.