CAS 19947-75-2 5-Amino-3,4-dimethylisoxazole (HCID 88317)

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Basic information

CAS: 19947-75-2
Standard SMILES: Cc1noc(N)c1C
InChIKey: PYNDWPFZDQONDV-UHFFFAOYSA-N
Molecular formula: C5H8N2O
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.06366288

Overview

structure given in first source

Names & identifiers

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

Names & synonyms

19947-75-25-Amino-3,4-dimethylisoxazole5-Isoxazolamine, 3,4-dimethyl-3,4-Dimethylisoxazol-5-ylamineEX4SJ7E95PAI3-34642DTXSID20173720NSC-143787RefChem:1019463,4-DMAIDTXCID6096211243-437-4

Show more names

5-AMino-3NSC 1437874-diMethylisoxazole5-Amino-3,4-dimethyL5-Amino-3,4-dimethylisooxazole

3,4-Dimethylisoxazol-5-amine3,4-dimethyl-1,2-oxazol-5-aminedimethyl-1,2-oxazol-5-amine5-Amino-3,4-dimethyl-isoxazole3,4-dimethyl-5-isoxazolamineMFCD00046081EINECS 243-437-4UNII-EX4SJ7E95P

Database identifiers

CAS: 19947-75-2
PubChem CID: 88317
DTXSID: DTXSID20173720
ChEMBL: CHEMBL4760618
UNII: EX4SJ7E95P
EC Number: 243-437-4
Nikkaji: J38.371F

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: 86.5

Physicochemical properties

Melting point: 118 · 118-122 °C(lit.)
Boiling point: 246 · 246.0±35.0 °C(Predicted)
Density: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO, Methanol
pka: -0.24 · -0.24±0.50(Predicted)
form: Solid
color: White to Off-White
BRN: 108546 · 108546
InChI: InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
InChIKey: PYNDWPFZDQONDV-UHFFFAOYSA-N
SMILES: O1C(N)=C(C)C(C)=N1
CAS DataBase Reference: 19947 · 19947-75-2(CAS DataBase Reference)
FDA UNII: 4 SJ7E95P · EX4SJ7E95P
NIST Chemistry Reference: 5 · 5-Amino-3,4-dimethyl-isoxazole(19947-75-2)
UNSPSC Code

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 41 reports by companies from 4 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-P305+P351+P338

Chemistry & industry

Applications

Uses5-amino-3,4-dimethylisoxazole formed complexes with cobalt(II) and copper(II). The kinetics of gas-phase thermal isomerization of 5-amino-3,4-dimethylisoxazole was studied.

General Description5-amino-3,4-dimethylisoxazole formed complexes with cobalt(II) and copper(II). The kinetics of gas-phase thermal isomerization of 5-amino-3,4-dimethylisoxazole was studied.