[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride

• ChemBase ID: 30910
• Molecular Formular: C10H10ClFN2O
• Molecular Mass: 228.6506032
• Monoisotopic Mass: 228.04656885
• SMILES: n1c(cc(o1)CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1onc(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H9FN2O.ClH/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10;/h1-5H,6,12H2;1H
• InChIKey: BDESHLNQPGTMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• Synonyms: 1-[3-(4-Fluorophenyl)isoxazol-5-yl]methanamine hydrochloride; C-[3-(4-Fluoro-phenyl)-isoxazol-5-yl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11506534
• PubChem SID: 160994217
• PubChem CID: 46736472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60193926
• LogD (pH = 7.4): 1.0697001
• Log P: 1.5593385
• Molar Refractivity: 50.8315 cm^3
• Polarizability: 20.273733 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H10ClFN2O

DETAILS

Sigma Aldrich - CBR00834

Other Notes
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Legal Information
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