Basic information
- CAS
1072-67-9- Standard SMILES
Cc1cc(N)no1- InChIKey
FKPXGNGUVSHWQQ-UHFFFAOYSA-N- Molecular formula
- C4H6N2O
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.04801281
Names & identifiers
- Preferred name
- 3-Amino-5-methylisoxazole
- IUPAC
- 5-methyl-1,2-oxazol-3-amine
- English name
- 3-Amino-5-methylisoxazole
- Molecular formula
- C4H6N2O
- Molecular weight
- 98.1
Names & synonyms
3-Amino-5-methylisoxazole1072-67-95-Methyl-3-isoxazolamine3-Isoxazolamine, 5-methyl-5-Methyl-3-aminoisoxazoleIsoxazole, 3-amino-5-methyl-DTXSID9021631G54MJS11L9NSC-159134DTXCID6016313A5MI cpdRefChem:537086
Show more names
3-Isoxazolamine,5-methyl-Sulfamethoxazole impurity CNSC 159134AKOS BBS-00004236TIMTEC-BB SBB0055533-Amino-5-methylisoxLABOTEST-BB LT00080632
214-013-63-Methyl-5-aminoisoxazole5-methylisoxazol-3-amine5-methyl-1,2-oxazol-3-amine5-Methylisoxazol-3-ylamine3-Amino-5-methyl-isoxazoleMFCD000031555-methyl-isoxazol-3-ylamine
Database identifiers
- CAS
1072-67-9- PubChem CID
- 66172
- DTXSID
DTXSID9021631- ChEMBL
CHEMBL3183354- UNII
- G54MJS11L9
- EC Number
- 214-013-6
- Nikkaji
- J80.140B
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66.7
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physical DescriptionYellow chips; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 59 · 59-61 °C(lit.)
- Boiling point
- 183.6 °C · 183.6°C (rough estimate)
- Density
- 1.189 · 1.1890 (rough estimate)
- refractive index
- 1.4327 · 1.4327 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble
- pka
- 2.4 · 2.40±0.10(Predicted)
- form
- Solid
- color
- Off-White to Brown
- PH
- 6 · 6.0-7.5 (10g/l, H2O, 20℃)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Danger
H228 (12.5%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Isoxazolamine, 5-methyl-
3-Isoxazolamine, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay explode on heating; A skin and strong eye irritant; [Alfa Aesar MSDS] See Isoxazole.
Hazard Classes and CategoriesFlam. Sol. 2 (12.5%)
Safety data
- F
- 4.6
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29349990
- risk_code
- 5-36/37/38-11-36/37/38/5-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi-F,Xi,F,Xn
- hazard_note
- Irritant
- safety_code
- 22-24/25-47-37/39-26-16-26/37/39/47-36
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Isoxazolamine, 5-methyl-: ACTIVE
Applications
Uses3-Amino-5-methylisoxazole was used in synthesis of:naphtho[1,2-e][1,3]oxazinesseries of 1-aryl-4-methyl-3,6-bis-(5-methylisoxazol-3-yl)-2-thioxo-2,3,6,10b-tetrahydro-1H-pyrimido[5,4-c]quinolin-5-ones, having potential mosquito larvicidal activityhydroxylamines of sulfadiazine and sulfamethoxazole
UsesSulfamethoxazole (SMX) (S699086) Impurity. A degradation product in water by a bioluminescence method during application of the electro-Fenton treatment.
General Description3-Amino-5-methylisoxazole is the major intermediate formed during sulfamethoxazole biodegradation by Pseudomonas psychrophila strain HA-4. It is the intermediate formed during the photocatalytic degradation of sulfamethoxazole (SMX).
Upstream & downstream products
Upstream raw materials
Related reactions
161 records
Compound notes
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