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

• ChemBase ID: 143848
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: Cc1nc(no1)CCNC.Cl
• Canonical SMILES: CNCCc1noc(n1)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-5-8-6(9-10-5)3-4-7-2;/h7H,3-4H2,1-2H3;1H
• InChIKey: JRCWUXSPRIYFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864379
• PubChem SID: 162238065
• PubChem CID: 53398881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0706673
• LogD (pH = 7.4): -1.8011796
• Log P: 0.18682773
• Molar Refractivity: 38.5729 cm^3
• Polarizability: 14.204899 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12ClN3O

DETAILS

Sigma Aldrich - CBR00861

Other Notes
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Legal Information
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