CAS 81479-48-3 Phenyl 5-tert-butylisoxazol-3-ylcarbamate (HCID 13489605)

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Basic information

CAS: 81479-48-3
Standard SMILES: CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1
InChIKey: FGUDMROYDQCCNY-UHFFFAOYSA-N
Molecular formula: C14H16N2O3
Average molar mass: 260.29 g/mol
Monoisotopic mass: 260.11609237

Names & identifiers

Preferred name: Phenyl 5-tert-butylisoxazol-3-ylcarbamate
IUPAC: phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
English name: (5-tert-butyl-isoxazol-3-yl)-carbaMic acid phenyl ester, (5-tert-butylisoxazol-3-yl)carbaMic acid phenyl ester
Molecular formula: C14H16N2O3
Molecular weight: 260.29

Names & synonyms

81479-48-3phenyl (5-(tert-butyl)isoxazol-3-yl)carbamatePhenyl 5-tert-butylisoxazol-3-ylcarbamatePHENYL N-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)CARBAMATEPhenyl [5-(tert-Butyl)isoxazol-3-yl]carbamatePhenyl (5-tert-butylisoxazol-3-yl)carbamateSCHEMBL769541DTXSID20542058FGUDMROYDQCCNY-UHFFFAOYSA-NMFCD26394853AKOS030572811SY518988

Show more names

Carbamic acid,N-[5-(1,1-dimethylethyl)-3-isoxazolyl]-, phenyl ester(5-tert-butyl-isoxazol-3-yl)-carbaMic acid phenyl ester, (5-tert-butylisoxazol-3-yl)carbaMic acid phenyl ester

DB-321372phenyl(5-tert-butylisoxazol-3-yl)carbamateG73868F553945Phenyl (5-tert-butyl-1,2-oxazol-3-yl)carbamate(5-t-butyl-isoxazol-3-yl)-carbamic acid phenyl ester(5-tert-butylisoxazol-3-yl)carbamic acid phenyl ester(5-tert-butyl-isoxazol-3-yl)-carbamic acid phenyl ester

Database identifiers

CAS: 81479-48-3
PubChem CID: 13489605

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 308

Physicochemical properties

Boiling point: 362.9 · 362.9±34.0 °C(Predicted)
Density: 1.198 · 1.198±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 11.38 · 11.38±0.70(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C14H16N2O3/c1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10/h4-9H,1-3H3,(H,15,16,17)
InChIKey: FGUDMROYDQCCNY-UHFFFAOYSA-N
SMILES: C(OC1=CC=CC=C1)(=O)NC1C=C(C(C)(C)C)ON=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338