CAS 59669-59-9 3-Tert-butyl-1,2-oxazol-5-amine (HCID 2095694)

Substructure search Find similar structures

Basic information

CAS: 59669-59-9
Standard SMILES: CC(C)(C)c1cc(N)on1
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
Molecular formula: C7H12N2O
Average molar mass: 140.18 g/mol
Monoisotopic mass: 140.09496301

Names & identifiers

Preferred name: 3-Tert-butyl-1,2-oxazol-5-amine
IUPAC: 3-tert-butyl-1,2-oxazol-5-amine
English name: 3-TERT-BUTYLISOXAZOL-5-AMINE
Molecular formula: C7H12N2O
Molecular weight: 140.18

Names & synonyms

3-tert-butyl-1,2-oxazol-5-amineRefChem:505333690-447-359669-59-93-tert-Butylisoxazol-5-amine3-(tert-Butyl)isoxazol-5-amine3-tert-Butylisoxazole-5-amine5-AMINO-3-TERT-BUTYLISOXAZOLE3-tert-Butyl-isoxazol-5-ylamineMFCD052666975-Isoxazolamine, 3-(1,1-dimethylethyl)-3-tert-Butylisoxazol-5-ylamine

Show more names

5-AMINO-3-T-BUTYL ISOXAZOLE3-tert-Butyl-5-aminoisoxazole5-Amino-3-(tert-butyl)isoxazole3-tert-Butylisoxazol-5-amine ,97%

3-TERT-BUTYL-5-ISOXAZOLAMINE5-amino-3-(t-butyl)isoxazole5-amino-3-tert.-butyl-isoxazoleDTXSID60366513AKOS000116865PS-4070CS-0028753EN300-34185

Database identifiers

CAS: 59669-59-9
PubChem CID: 2095694
DTXSID: DTXSID60366513
ChEMBL: CHEMBL1904213
EC Number: 690-447-3
Nikkaji: J1.393.809A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 248.1 · 248.1±28.0 °C(Predicted)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: -0.31 · -0.31±0.50(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
InChIKey: APHNQOGPYLTSFX-UHFFFAOYSA-N
SMILES: O1C(N)=CC(C(C)(C)C)=N1
CAS DataBase Reference: 59669 · 59669-59-9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37-24/25

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.