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

• ChemBase ID: 236910
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1nc(oc1CCN)C
• Canonical SMILES: Cc1nnc(o1)CCN
• InChI: InChI=1S/C5H9N3O/c1-4-7-8-5(9-4)2-3-6/h2-3,6H2,1H3
• InChIKey: VKJDDBJDNJOXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09883755
• PubChem SID: 164292820
• PubChem CID: 10057848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4406915
• LogD (pH = 7.4): -3.3003018
• Log P: -1.4863021
• Molar Refractivity: 33.9241 cm^3
• Polarizability: 12.380615 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.076

Product Information

• Purity: 95%; 98%