(3-bromo-1,2-oxazol-5-yl)methanamine hydrochloride

• ChemBase ID: 66581
• Molecular Formular: C4H6BrClN2O
• Molecular Mass: 213.46024
• Monoisotopic Mass: 211.9352025
• SMILES: o1nc(cc1CN)Br.Cl
• Canonical SMILES: NCc1cc(no1)Br.Cl
• InChI: InChI=1S/C4H5BrN2O.ClH/c5-4-1-3(2-6)8-7-4;/h1H,2,6H2;1H
• InChIKey: DLEMWTVPLLIRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-1,2-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromo-1,2-oxazol-5-yl)methanamine hydrochloride
• Synonyms: (3-Bromoisoxazol-5-yl)methylamine hydrochloride

Database IDs

• CAS Number: 90802-21-4
• MDL Number: MFCD08705903
• PubChem SID: 162032318
• PubChem CID: 21292272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7636096
• LogD (pH = 7.4): -0.101303235
• Log P: 0.3578354
• Molar Refractivity: 34.3159 cm^3
• Polarizability: 12.792646 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%