methyl(1,2,4-oxadiazol-3-ylmethyl)amine hydrochloride

• ChemBase ID: 247184
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: n1c(noc1)CNC.Cl
• Canonical SMILES: CNCc1nocn1.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-5-2-4-6-3-8-7-4;/h3,5H,2H2,1H3;1H
• InChIKey: SVBYJDOQYSLVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,2,4-oxadiazol-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: methyl(1,2,4-oxadiazol-3-ylmethyl)amine hydrochloride
• Synonyms: methyl(1,2,4-oxadiazol-3-ylmethyl)amine hydrochloride

Database IDs

• PubChem SID: 164303094
• PubChem CID: 71758163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6785718
• LogD (pH = 7.4): -0.3673957
• Log P: -0.24181893
• Molar Refractivity: 29.4328 cm^3
• Polarizability: 10.702657 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -1.138

Product Information

• Purity: 95%