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

• ChemBase ID: 64294
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: o1nc(nc1CCN)C
• Canonical SMILES: Cc1nc(on1)CCN
• InChI: InChI=1S/C5H9N3O/c1-4-7-5(2-3-6)9-8-4/h2-3,6H2,1H3
• InChIKey: VRWWVRDLCMPKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147216-21-5
• MDL Number: MFCD12026513; MFCD09971810
• PubChem SID: 162030033
• PubChem CID: 10701847

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

• Partition Coefficient: -0.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl