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

• ChemBase ID: 38147
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: o1c(CN)nc(n1)C.Cl
• Canonical SMILES: Cc1nc(on1)CN.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-3-6-4(2-5)8-7-3;/h2,5H2,1H3;1H
• InChIKey: DPXUYBRGYFENOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 253196-36-0
• MDL Number: MFCD12028451
• PubChem SID: 161001454
• PubChem CID: 45791794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0163968
• LogD (pH = 7.4): -0.57936317
• Log P: -0.39585352
• Molar Refractivity: 29.0989 cm^3
• Polarizability: 10.629333 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.285

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%