CAS No.32326-25-3,3-Amino-5-methoxyisoxazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	32326-25-3
Name:	3-Amino-5-methoxyisoxazole
Article Data:	2

Formula:	C₄H₆N₂O₂
Molecular Weight:	114.104
Synonyms:	Isoxazole,3-amino-5-methoxy- (8CI);5-Methoxyisoxazol-3-amine;
Density:	1.243 g/cm³
Boiling Point:	282.2 °C at 760 mmHg
Flash Point:	124.5 °C
PSA:	61.28000
LogP:	0.84660

Synthetic route

: 15732-02-2
1-cyano-2,2-bis(methoxy)ethylene

: 32326-25-3
3-amino-5-methoxyisoxazole

Conditions

Conditions	Yield
With sodium hydroxide; hydroxylamine hydrochloride In methanol at 45 - 60℃; for 7h;	75%
With sodium hydroxide; hydroxylamine hydrochloride In methanol; water	70.6%

: 122-51-0
orthoformic acid triethyl ester

: 32326-25-3
3-amino-5-methoxyisoxazole

: 5-methoxy-3-(1H-tetrazol-1-yl)isoxazole

Conditions

Conditions	Yield
With sodium azide In neat (no solvent) at 90℃; for 0.666667h; Reagent/catalyst; Green chemistry;	91%

: C20H20F3NO4S

: 32326-25-3
3-amino-5-methoxyisoxazole

: 1-(2-(5-methoxyisoxazol-3-yl-amino)ethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one

Conditions

Conditions	Yield
With potassium hydrogencarbonate In methanol for 8h; Reflux;	88%

: 333-20-0
potassium thioacyanate

: 79-22-1
methyl chloroformate

: 32326-25-3
3-amino-5-methoxyisoxazole

: 149196-71-4
(5-methoxycarbonylamino-[1,2,4]thiadiazol-3-yl)-acetic acid methyl ester

Conditions

Conditions	Yield
In acetonitrile 1.) 70 deg C, 30 min; 2.) 5 deg C, 10 min then 20 deg C, 15 min;	86%
1.) MeCN, 70 deg C, 30 min, 2.) MeCN, a) 5 deg C, 10 min, b) RT, 15 min; Yield given. Multistep reaction;

...Expand

: 333-20-0
potassium thioacyanate

: 541-41-3
chloroformic acid ethyl ester

: 32326-25-3
3-amino-5-methoxyisoxazole

: 150215-07-9
methyl 2-(5-ethoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate

Conditions

Conditions	Yield
In acetonitrile 1.) 70 deg C, 30 min; 2.) 5 deg C, 10 min then 20 deg C, 15 min;	83%
1.) MeCN, 70 deg C, 30 min, 2.) MeCN, a) 5 deg C, 10 min, b) RT, 15 min; Yield given. Multistep reaction;

...Expand

: 79-22-1
methyl chloroformate

: 32326-25-3
3-amino-5-methoxyisoxazole

: 149196-71-4
(5-methoxycarbonylamino-[1,2,4]thiadiazol-3-yl)-acetic acid methyl ester

Conditions

Conditions	Yield
In acetonitrile	80.6%

: 541-41-3
chloroformic acid ethyl ester

: 32326-25-3
3-amino-5-methoxyisoxazole

: 150215-07-9
methyl 2-(5-ethoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate

Conditions

Conditions	Yield
In acetonitrile	78.9%

: 333-20-0
potassium thioacyanate

: 1885-14-9
phenyl chloroformate

: 32326-25-3
3-amino-5-methoxyisoxazole

: 150215-08-0
methyl 2-(5-phenoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate

Conditions

Conditions	Yield
In acetonitrile 1.) 70 deg C, 30 min; 2.) 5 deg C, 10 min then 20 deg C, 15 min;	60%
1.) MeCN, 70 deg C, 30 min, 2.) MeCN, a) 5 deg C, 10 min, b) RT, 15 min; Yield given. Multistep reaction;

...Expand

: 532-55-8
Benzoyl isothiocyanate

: 32326-25-3
3-amino-5-methoxyisoxazole

: methyl 2-(5-phenylcarbonylamino-1,2,4-thiadiazol-3-yl)acetate

Conditions

Conditions	Yield
In tetrahydrofuran; ethanol	57.7%

: 1885-14-9
phenyl chloroformate

: 32326-25-3
3-amino-5-methoxyisoxazole

: 150215-08-0
methyl 2-(5-phenoxycarbonylamino-1,2,4-thiadiazol-3-yl)acetate

Conditions

Conditions	Yield
In acetonitrile	57.4%

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Specification

The IUPAC name of 3-Amino-5-methoxyisoxazole is 5-methoxy-1,2-oxazol-3-amine. With the CAS registry number 32326-25-3, it is also named as 3-Isoxazolamine,5-methoxy-. In addition, its molecular formula is C₄H₆N₂O₂ and its molecular weight is 114.10.

The other characteristics of 3-Amino-5-methoxyisoxazole can be summarized as: (1)ACD/LogP: -1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): -1.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.65; (8)ACD/KOC (pH 7.4): 4.65; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.5 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 27.55 cm³; (15)Molar Volume: 91.7 cm³; (16)Polarizability: 10.92×10^-24cm³; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.243 g/cm³; (19)Flash Point: 124.5 °C; (20)Enthalpy of Vaporization: 52.11 kJ/mol; (21)Boiling Point: 282.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0034 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COc1cc(N)no1
(2)InChI: InChI=1/C4H6N2O2/c1-7-4-2-3(5)6-8-4/h2H,1H3,(H2,5,6)
(3)InChIKey: PVDLBNRYTGXVPC-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C4H6N2O2/c1-7-4-2-3(5)6-8-4/h2H,1H3,(H2,5,6)
(5)Std. InChIKey: PVDLBNRYTGXVPC-UHFFFAOYSA-N