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Name |
1,3,8-Triazaspiro[4.5]decan-4-one,1-phenyl- |
EINECS | 213-819-5 |
CAS No. | 1021-25-6 | Density | 1.23 g/cm3 |
PSA | 44.37000 | LogP | 1.42510 |
Solubility | N/A | Melting Point |
188-191 °C |
Formula | C13H17N3O | Boiling Point | 479.7 °C at 760 mmHg |
Molecular Weight | 231.297 | Flash Point | 243.9 °C |
Transport Information | N/A | Appearance | beige to light brown powder |
Safety | 22-24/25 | Risk Codes | 22 |
Molecular Structure | Hazard Symbols | Xn | |
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; |
Article Data | 7 |
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