CAS No.699-51-4,1,3-DIAZA-SPIRO[4.4]NONANE-2,4-DIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	699-51-4
Name:	1,3-DIAZA-SPIRO[4.4]NONANE-2,4-DIONE
Article Data:	30

Formula:	C₇H₁₀N₂O₂
Molecular Weight:	154.169
Synonyms:	5,5-Tetramethylenehydantoin;5,5'-Cyclopentanespirohydantoin;Ba 2839;Hydantoin-5-spirocyclopentane;NSC1024;Spiro[cyclopentane-1,5'-hydantoin];
Density:	1.31 g/cm³
Melting Point:	204-205℃
PSA:	58.20000
LogP:	0.79620

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Specification

The 1,3-Diazaspiro[4.4]nonane-2,4-dione, with the CAS registry number 699-51-4, is also called 5,5'-Cyclopentanespirohydantoin. Its classification code is Drug / Therapeutic Agent. And the molecular formula of the chemical is C₇H₁₀N₂O₂.

The physical properties of 1,3-Diazaspiro[4.4]nonane-2,4-dione are as followings: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.08 ; (8) ACD/KOC (pH 7.4): 19.08; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 37.91 cm³; (15)Molar Volume: 117.3 cm³; (16)Polarizability: 15.02×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.31 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)NC12CCCC2
(2)InChI: InChI=1/C7H10N2O2/c10-5-7(3-1-2-4-7)9-6(11)8-5/h1-4H2,(H2,8,9,10,11)
(3)InChIKey: JTTFXYHJDZZDQK-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 4gm/kg (4000mg/kg)		Journal of Medicinal Chemistry. Vol. 8, Pg. 239, 1965.
rat	LD	intraperitoneal	> 1gm/kg (1000mg/kg)		Biochemical Pharmacology. Vol. 5, Pg. 108, 1960.