5-Amino-3-methylisoxazole
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Basic information
- CAS
14678-02-5- Standard SMILES
Cc1cc(N)on1- InChIKey
FNXYWHTZDAVRTB-UHFFFAOYSA-N- Molecular formula
- C4H6N2O
- Average molar mass
- 98.1 g/mol
- Monoisotopic mass
- 98.04801281
Names & identifiers
- Preferred name
- 5-Amino-3-methylisoxazole
- IUPAC
- 3-methyl-1,2-oxazol-5-amine
- English name
- 5-Amino-3-methylisoxazole
- Molecular formula
- C4H6N2O
- Molecular weight
- 98.1
Names & synonyms
5-Amino-3-methylisoxazole14678-02-53-Methylisoxazol-5-amine5-Isoxazolamine, 3-methyl-0G66R1H4RWEINECS 238-719-9NSC 93421NSC-93421DTXSID70163474ISOXAZOLE, 5-AMINO-3-METHYL-5-AMINO-3-METHYL-1,2-OXAZOLERefChem:532287
Show more names
AKOS PAO-1620BUTTPARK 94\04-02TIMTEC-BB SBB0065393-methyl-5-isoxazolamin
DTXCID4085965InChI=1/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3-methyl-1,2-oxazol-5-amine3-Methyl-5-isoxazolamineMFCD000031513-methyl-isoxazol-5-ylamine3-methyl-5-amino-isoxazoleAC-4824
Database identifiers
- CAS
14678-02-5- PubChem CID
- 84590
- DTXSID
DTXSID70163474- UNII
- 0G66R1H4RW
- EC Number
- 238-719-9
- Nikkaji
- J81.796A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- 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
Physicochemical properties
- Melting point
- 85 · 85-87 °C(lit.)
- Boiling point
- 231.3 · 231.3±20.0℃ (760 Torr)
- Density
- 1.167 · 1.167±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.4327 · 1.4327 (estimate)
- Flash point
- 93.7 · 93.7±21.8℃
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform, Methanol (Slightly)
- pka
- -0.59 · -0.59±0.50(Predicted)
- form
- Crystalline Powder and Chunks
- color
- Yellow to orange-brown
- λmax
- 242 nm · 242nm(MeOH)(lit.)
- BRN
- 107906 · 107906
- InChI
- 1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
- InChIKey
- FNXYWHTZDAVRTB-UHFFFAOYSA-N
- SMILES
- Cc1cc(N)on1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- hazard_class
- KEEP COLD
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Amino-3-methylisoxazole is a widely used reactant. 5-Amino-3-methylisoxazole has been used as a reactant for the preparation of heterocycle fused pyridinecarboxylic acids.
General Description5-Amino-3-methylisoxazole reacts with α,β-unsaturated ketones to yield the corresponding isoxazolo[5,4-b]pyridines.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
78 records
Compound notes
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