[ CAS No. 3069-67-8 ] {[proInfo.proName]}

Name: 3069-67-8|5-Methyl-1,3,4-oxadiazol-2(3H)-one|98%
Brand: Ambeed
SKU: A112079
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Quality Control of [ 3069-67-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3069-67-8 ]

SDS Specification

Alternatived Products of [ 3069-67-8 ]

Product Details of [ 3069-67-8 ]

CAS No. :	3069-67-8	MDL No. :	MFCD07779431
Formula :	C₃H₄N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNXROHRFMWHXNH-UHFFFAOYSA-N
M.W :	100.08	Pubchem ID :	5323974
Synonyms :

Calculated chemistry of [ 3069-67-8 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.09
TPSA :	58.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	14.3 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	28.3 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	8.3 mg/ml ; 0.083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Safety of [ 3069-67-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3069-67-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 3069-67-8 ]
Downstream synthetic route of [ 3069-67-8 ]

[ 3069-67-8 ] Synthesis Path-Upstream 1~8

1
[ 79-20-9 ]
[ 1068-57-1 ]
[ 3069-67-8 ]

Yield	Reaction Conditions	Operation in experiment
99%	at 0℃; Sealed tube; Green chemistry; Large scale	(2) Preparation of oxadiazolone:Methyl acetate 2000ml into 5000ml three bottles,Under stirring, 740 g of acetylhydrazine was added,Frozen down to 0 below, put 1680g sodium bicarbonate,Seal the reaction bottle.To the reaction bottle in the continuous access to phosgene, phosgene flow rate of 15m3 / h.After the end of the reaction, the solvent was distilled off, crystallized at 0 ° C and filtered to give a white solid 988.2 g, yield: 99percent.

Reference： [1] Patent: CN103724327, 2017, B, . Location in patent: Paragraph 0008; 0030; 0032

2
[ 31130-17-3 ]
[ 3069-67-8 ]

Reference： [1] Tetrahedron, 2012, vol. 68, # 38, p. 7978 - 7983

3
[ 1068-57-1 ]
[ 3069-67-8 ]

Reference： [1] Patent: US4952701, 1990, A,

4
[ 75-44-5 ]
[ 1068-57-1 ]
[ 3069-67-8 ]

Reference： [1] Chemische Berichte, 1949, vol. 82, p. 121
[2] Yakugaku Zasshi, 1956, vol. 76, p. 1304,1306, 1307[3] Chem.Abstr., 1957, p. 4275
[4] Helvetica Chimica Acta, 1972, vol. 55, p. 1174 - 1178
[5] Patent: US4952701, 1990, A,

5
[ 32315-10-9 ]
[ 1068-57-1 ]
[ 3069-67-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4430 - 4448

6
[ 1068-57-1 ]
[ 503-38-8 ]
[ 3069-67-8 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 5, p. 1603 - 1606
[2] Patent: CN106632127, 2017, A, . Location in patent: Paragraph 0001-0003

7
[ 4114-29-8 ]
[ 3069-67-8 ]

Reference： [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 57 - 71

8
[ 51430-95-6 ]
[ 3069-67-8 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1973, p. 1816 - 1820

[ 3069-67-8 ] Synthesis Path-Downstream 1~41

1
[ 3069-67-8 ]
[ 109-89-7 ]
1-acetyl-4,4-diethyl semicarbazide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1955,vol. 20,p. 412,417

2
[ 3069-67-8 ]
[ 79-44-7 ]
dimethyl-carbamic acid-(methyl-[1,3,4]oxadiazol-2-yl ester) [ No CAS ]

Reference： [1]Patent: DE844741,1950,
DRP/DRBP Org.Chem.,

3
[ 75-44-5 ]
[ 1068-57-1 ]
[ 3069-67-8 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,2-dichloro-ethane;	A solution with a temperature of 50 to 60 C. of 222 g (3.0 moles) of anhydrous acethydrazide in 600 ml of anhydrous 1,2-dichloroethane is added dropwise to 450 g (4.5 moles) of phosgene in 3000 ml of anhydrous 1,2-dichloroethane at 10 C. with cooling and stirring over a period of 45 to 60 minutes. The reaction temperature of the mixture should not rise above 25 C. during this addition. When the addition has ended the mixture is heated to 40 C. to 50 C. until the evolution of gas subsides after about 60 minutes. While continuing to introduce phosgene (about 50 g per hour) the mixture is heated further to the refluxing temperature and phosgenated for 1 hour under reflux. For the working-up 1500 ml of solvent and excess phosgene are distilled off and the mixture is filtered while hot, the filtrate is concentrated and the residue is distilled in vacuo. 277 g (92% of theory) of 2-methyl-1,3,4-oxadiazol-5(4H)-one are obtained with a boiling point of 140 to 143 C. at 16 mbar and with a melting point of 110 to 111 C.

Reference： [1]Chemische Berichte,1949,vol. 82,p. 121
[2]Helvetica Chimica Acta,1972,vol. 55,p. 1174 - 1178
[3]Patent: US4952701,1990,A

4
[ 186581-53-3 ]
[ 3069-67-8 ]
[ 7111-92-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1966,vol. 20,p. 57 - 71

5
[ 3069-67-8 ]
[ 50-00-0 ]
[ 1711-85-9 ]

Reference： [1]Helvetica Chimica Acta,1972,vol. 55,p. 1174 - 1178

6
[ 3069-67-8 ]
[ 75-77-4 ]
[ 51476-32-5 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1973,p. 1816 - 1820

7
[ 3069-67-8 ]
[ 75-07-0 ]
[ 298-06-6 ]
[ 35348-71-1 ]