1,2-oxazol-4-amine

• ChemBase ID: 67061
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: o1ncc(c1)N
• Canonical SMILES: Nc1conc1
• InChI: InChI=1S/C3H4N2O/c4-3-1-5-6-2-3/h1-2H,4H2
• InChIKey: CVCYZCBJCQXUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-4-amine
• IUPAC Traditional name: 1,2-oxazol-4-amine
• Synonyms: 4-Aminoisoxazole; Isoxazol-4-amine; 1,2-oxazol-4-amine

Database IDs

• CAS Number: 108511-97-3
• MDL Number: MFCD08234629
• PubChem SID: 162032797
• PubChem CID: 13804278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49113494
• LogD (pH = 7.4): -0.49113473
• Log P: -0.49113473
• Molar Refractivity: 22.2004 cm^3
• Polarizability: 7.516495 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.231

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%