2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 38145
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: o1c(CCN)nc(n1)C(C)C.Cl
• Canonical SMILES: NCCc1onc(n1)C(C)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-5(2)7-9-6(3-4-8)11-10-7;/h5H,3-4,8H2,1-2H3;1H
• InChIKey: ATWQIKRVWNFMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028449
• PubChem SID: 161001452
• PubChem CID: 46737067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1050816
• LogD (pH = 7.4): -0.7915935
• Log P: 0.9805583
• Molar Refractivity: 42.9997 cm^3
• Polarizability: 16.034647 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%