CAS 31329-64-3 4-Amino-3,5-dimethylisoxazole (HCID 182040)

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Basic information

CAS: 31329-64-3
Standard SMILES: Cc1noc(C)c1N
InChIKey: INSUSOZBMWJGDG-UHFFFAOYSA-N
Molecular formula: C5H8N2O
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.06366288

Names & identifiers

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

Names & synonyms

4-Amino-3,5-dimethylisoxazoleRefChem:517736627-979-23,5-Dimethylisoxazol-4-amine31329-64-33,5-Dimethyl-4-isoxazolamine3,5-dimethyl-1,2-oxazol-4-amine4-Isoxazolamine, 3,5-dimethyl-dimethyl-1,2-oxazol-4-amineMFCD026819723,5-dimethyl-isoxazol-4-ylamine3,5-dimethylisoxazole-4-ylamine

Show more names

AKOS B020738TIMTEC-BB SBB005896ART-CHEM-BB B0207383,5-Dimethylisoxazole-4-amine4-AMino-3,5-diMethylisoxazole 97%

3,5-Dimethylisoxazol-4-ylamineSCHEMBL708843,5-dimethyl-4-aminoisoxazolorb3030182SCHEMBL2839440CHEMBL5427481SCHEMBL28241316DTXSID70953372

Database identifiers

CAS: 31329-64-3
PubChem CID: 182040
DTXSID: DTXSID70953372
ChEMBL: CHEMBL5427481
EC Number: 627-979-2
Nikkaji: J88.718H

Properties

Computed structural properties

XLogP: 0.5
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: 86.5

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 41 · 41-46 °C(lit.)
Boiling point: 78 · 78-80°C 0,4mm
Density: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: 1.59 · 1.59±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
InChI: 1S/C5H8N2O/c1-3-5(6)4(2)8-7-3/h6H2,1-2H3
InChIKey: INSUSOZBMWJGDG-UHFFFAOYSA-N
SMILES: Cc1noc(C)c1N
CAS DataBase Reference: 31329 · 31329-64-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

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 40 reports by companies from 3 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: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
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 · 2 items

Uses4-Amino-3,5-dimethylisoxazole may be used in the synthesis of 3,5-dimethyl-4-phenylazoisoxazole via reaction with nitrosobenzene.The diazonium salt of 4-Amino-3,5-dimethylisoxazole can react with cupric sulfate to form acetyltriazole derivatives.

General Description4-Amino-3,5-dimethylisoxazole can be prepared via reduction of 3,5-dimethyl-4-nitroisoxazole in the presence of Zn/NH4Cl in H2O.