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

• ChemBase ID: 123650
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: n1c(noc1CN)c1ccccc1.Cl
• Canonical SMILES: NCc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3O.ClH/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7;/h1-5H,6,10H2;1H
• InChIKey: UXYCPKAVPVNXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062596
• PubChem SID: 162218003
• PubChem CID: 51051897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16377056
• LogD (pH = 7.4): 1.2673136
• Log P: 1.447486
• Molar Refractivity: 59.8856 cm^3
• Polarizability: 19.077978 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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

DETAILS

Sigma Aldrich - CBR01044

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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Legal Information
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