methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine hydrochloride

• ChemBase ID: 247044
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(onc1C)C(NC)C.Cl
• Canonical SMILES: CNC(c1onc(n1)C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4(7-3)6-8-5(2)9-10-6;/h4,7H,1-3H3;1H
• InChIKey: RDZBRMPGQKRYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302954
• PubChem CID: 71758134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1449608
• LogD (pH = 7.4): 0.3215269
• Log P: 0.52054316
• Molar Refractivity: 38.3674 cm^3
• Polarizability: 14.27835 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.56

Product Information

• Purity: 95%