(5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 17171
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c1(c2ccccc2)nc(no1)CN.Cl
• Canonical SMILES: NCc1noc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3O.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2;1H
• InChIKey: FGLJMKMPSWLBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride; 1-(5-Phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride; C-(5-Phenyl-[1,2,4]oxadiazol-3-yl)-methylamine hydrochloride

Database IDs

• MDL Number: MFCD08735227
• PubChem SID: 160980478
• PubChem CID: 44667959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49854985
• LogD (pH = 7.4): 1.112917
• Log P: 1.447486
• Molar Refractivity: 59.7598 cm^3
• Polarizability: 19.07955 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Empirical Formula (Hill Notation): C9H10ClN3O

DETAILS

Sigma Aldrich - CBR00792

Other Notes
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Legal Information
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