1-(1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 245197
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: c1(ncon1)C(N)C.Cl
• Canonical SMILES: CC(c1nocn1)N.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-3(5)4-6-2-8-7-4;/h2-3H,5H2,1H3;1H
• InChIKey: DDQSPXBBCLKUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1,2,4-oxadiazol-3-yl)ethanamine hydrochloride
• Synonyms: 1-(1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741311
• PubChem SID: 164301107
• PubChem CID: 71757666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2690706
• LogD (pH = 7.4): -0.58319247
• Log P: -0.109224014
• Molar Refractivity: 29.1521 cm^3
• Polarizability: 10.702489 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.245

Product Information

• Purity: 95%