5-Amino-3-methylisoxazole (HCID 84590)

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 properties

XLogP: 0.4
Topological polar surface area: 52.1 Å²
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
CAS DataBase Reference: 14678 · 14678-02-5(CAS DataBase Reference)
FDA UNII: 0 G66R1H4RW · 0G66R1H4RW
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
HazardClass: KEEP COLD
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.