(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 276468
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: n1c(onc1CN)C(C)(C)C.Cl
• Canonical SMILES: NCc1noc(n1)C(C)(C)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-7(2,3)6-9-5(4-8)10-11-6;/h4,8H2,1-3H3;1H
• InChIKey: LUKYDIRAXXXNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: (5-tert-butyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD19382198
• PubChem SID: 164332378
• PubChem CID: 54594201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5716535
• LogD (pH = 7.4): 1.042067
• Log P: 1.3796921
• Molar Refractivity: 42.8013 cm^3
• Polarizability: 16.109211 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%