2-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 24790
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1c(onc1C)CCN.Cl
• Canonical SMILES: Cc1nc(on1)CCN.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3,6H2,1H3;1H
• InChIKey: GIUPTEOOBIVWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 2-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride; 2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD12026513
• PubChem SID: 160988097
• PubChem CID: 46736056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2912035
• LogD (pH = 7.4): -1.9790602
• Log P: -0.20507315
• Molar Refractivity: 33.7983 cm^3
• Polarizability: 12.378573 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl