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Cas Database |
| Name |
3-Amino-5-methoxyisoxazole |
EINECS | N/A |
| CAS No. | 32326-25-3 | Density | 1.243 g/cm3 |
| PSA | 61.28000 | LogP | 0.84660 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C4H6N2O2 | Boiling Point | 282.2 °C at 760 mmHg |
| Molecular Weight | 114.104 | Flash Point | 124.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Isoxazole,3-amino-5-methoxy- (8CI);5-Methoxyisoxazol-3-amine; |
Article Data | 2 |
3-Amino-5-methoxyisoxazole Synthetic route
- 15732-02-2
1-cyano-2,2-bis(methoxy)ethylene
- 32326-25-3
3-amino-5-methoxyisoxazole
| 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
| Conditions | Yield |
|---|---|
| With sodium azide In neat (no solvent) at 90℃; for 0.666667h; Reagent/catalyst; Green chemistry; | 91% |
- 32326-25-3
3-amino-5-methoxyisoxazole
| 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 | 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; |
- 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 | 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; |
- 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 | 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 | 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 | 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; |
- 532-55-8
Benzoyl isothiocyanate
- 32326-25-3
3-amino-5-methoxyisoxazole
| 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 | Yield |
|---|---|
| In acetonitrile | 57.4% |
3-Amino-5-methoxyisoxazole 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
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