2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 55357
• Molecular Formular: C7H12ClN3O
• Molecular Mass: 189.64268
• Monoisotopic Mass: 189.0668897
• SMILES: n1c(onc1CCN)C1CC1.Cl
• Canonical SMILES: NCCc1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C7H11N3O.ClH/c8-4-3-6-9-7(11-10-6)5-1-2-5;/h5H,1-4,8H2;1H
• InChIKey: VWNSOIQENFQKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethanamine hydrochloride
• Synonyms: [2-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-amine hydrochloride

Database IDs

• CAS Number: 1082584-63-1
• MDL Number: MFCD16038572
• PubChem SID: 162060120
• PubChem CID: 50998510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.59286
• LogD (pH = 7.4): -1.3308922
• Log P: 0.51012397
• Molar Refractivity: 41.1975 cm^3
• Polarizability: 15.320628 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false