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1021-25-6

Basic Information
CAS No.: 1021-25-6
Name: 1-PHENYL-1,3,8-TRIAZASPIRO[4.5]DECAN-4-ONE
Article Data: 7
Molecular Structure:
Molecular Structure of 1021-25-6 (1-PHENYL-1,3,8-TRIAZASPIRO[4.5]DECAN-4-ONE)
Formula: C13H17N3O
Molecular Weight: 231.297
Synonyms: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one;1-Phenyl-4-oxo-1,3,8-triazaspiro[4.5]decane;4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane;NSC 96918;Spirodecanone;
EINECS: 213-819-5
Density: 1.23 g/cm3
Melting Point: 188-191 °C
Boiling Point: 479.7 °C at 760 mmHg
Flash Point: 243.9 °C
Appearance: beige to light brown powder
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 22-24/25
PSA: 44.37000
LogP: 1.42510
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Specification

The IUPAC name of 1,3,8-Triazaspiro[4.5]decan-4-one,1-phenyl- is 4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one. With the CAS registry number 1021-25-6, it is also named as Spirodecanone. The product's categories are Antagonists Heterocyclic Building Blocks; Dopaminergics; N-Containing; Neurotransmitters; Others. Besides, it is beige to light brown powder, which should be stored in sealed containers at 2-8 °C. In addition, its molecular formula is C13H17N3O and its molecular weight is 231.29.

The other characteristics of 1,3,8-Triazaspiro[4.5]decan-4-one,1-phenyl- can be summarized as: (1)EINECS: 213-819-5; (2)ACD/LogP: -0.40; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -3.48; (5)ACD/LogD (pH 7.4): -2.83; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 66.39 cm3; (15)Molar Volume: 186.9 cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 243.9 °C; (19)Melting Point: 188-191 °C; (20)Enthalpy of Vaporization: 74.4 kJ/mol; (21)Boiling Point: 479.7 °C at 760 mmHg; (22)Vapour Pressure: 2.31E-09 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. Please do not breathe dust. And you should avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2NCN(c1ccccc1)C23CCNCC3
(2)InChI: InChI=1/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)
(3)InChIKey: HTQWGIHCFPWKAS-UHFFFAOYAU
(4)Std. 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)
(5)Std. InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N