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5-Isoxazolamine

CAS: 14678-05-8 | C3H4N2O

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 14678-05-8

Molecular Formula: C3H4N2O

Molecular Weight: 84.078 g/mol

Names and Synonyms:

5-Isoxazolamine Synonym

Isoxazole, 5-amino- Synonym

5-Aminoisoxazole Synonym

5-Amino-1,2-oxazole Synonym

1,2-Oxazol-5-amine Synonym

Identifiers:

SMILES:

Nc1ccno1

InChI:

InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2

Spectral Data

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Failed to fetch

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

PubChem CAS NIST

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property	Value	Source
molecular_mass	84.08 g/mol	Legacy Database
cas-canonical-smile	N=1OC(N)=CC1 None	Legacy Database
cas-inchi	InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2 None	Legacy Database
cas-inchi-key	InChIKey=IAXWZYXUKABJAN-UHFFFAOYSA-N None	Legacy Database
cas-melting-point	75-77 °C None	Legacy Database
cas-name	5-Isoxazolamine None	Legacy Database
LogP	0.25680000000000003	RDKit

Molecular

Property	Value	Source
Molecular Weight	84.078 g/mol	RDKit

Exact

Property	Value	Source
Exact Molecular Weight	84.032362748 g/mol	RDKit

Heavy

Property	Value	Source
Heavy Atom Count	6 count	RDKit

Hydrogen

Property	Value	Source
Hydrogen Bond Acceptors	3 count	RDKit
Hydrogen Bond Donors	1 count	RDKit

Rotatable

Property	Value	Source
Rotatable Bonds	0 count	RDKit

Aromatic

Property	Value	Source
Aromatic Ring Count	1 count	RDKit

Topological

Property	Value	Source
Topological Polar Surface Area	52.05 Å²	RDKit

Molar

Property	Value	Source
Molar Refractivity	20.915399999999998	RDKit