4,5-Dimethylisoxazol-3-amine

HCID 84148

Notes Reactions

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Basic information

CAS: 13999-39-8
Standard SMILES: Cc1onc(N)c1C
InChIKey: VPANVNSDJSUFEF-UHFFFAOYSA-N
Molecular formula: C5H8N2O
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.06366288

Names & identifiers

Preferred name: 4,5-Dimethylisoxazol-3-amine
IUPAC: 4,5-dimethyl-1,2-oxazol-3-amine
English name: 3-Amino-4,5-dimethylisoxazole
Molecular formula: C5H8N2O
Molecular weight: 112.13

Names & synonyms

13999-39-84,5-Dimethylisoxazol-3-amine4,5-dimethyl-3-isoxazolamineEINECS 237-802-7DTXSID60161207RefChem:507846DTXCID8083698237-802-73-Amino-4,5-Dimethylisoxazoledimethyl-1,2-oxazol-3-amine4,5-dimethyl-1,2-oxazol-3-amine3-Isoxazolamine, 4,5-dimethyl-

Show more names

Phloroglucinol Impurity 1644,5-Dimethyl-3-aminoisoxazole3-Amino-4,5-Dimethylisooxazole(4,5-dimethylisoxazol-3-yl)amine

MFCD034115773-Amino-4,5-dimethyl isoxazole4,5-dimethylisoxazole-3-ylamine(4,5-Dimethylisoxazol-3-yl)amine; 3-Amino-4,5-dimethylisoxazole; 4,5-Dimethyl-3-aminoisoxazole; 4,5-Dimethylisoxazol-3-amine;3-Amino-4,5-dimethylisoxazolSCHEMBL1030891SCHEMBL18572644,5-dimethyl-isoxazol-3-ylamine

Database identifiers

CAS: 13999-39-8
PubChem CID: 84148
DTXSID: DTXSID60161207
EC Number: 237-802-7
Nikkaji: J81.704J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 86

Physicochemical properties

Melting point: 115 · 115-117 °C
Boiling point: 250 · 250.0±35.0 °C(Predicted)
Density: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.26 · 2.26±0.10(Predicted)
form: solid
Appearance: Yellow to brown Solid
InChI: InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
InChIKey: VPANVNSDJSUFEF-UHFFFAOYSA-N
SMILES: O1C(C)=C(C)C(N)=N1
CAS DataBase Reference: 13999 · 13999-39-8(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2934999090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses4,5-Dimethyl-3-isoxazolamine is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.

Uses3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.