2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride

• ChemBase ID: 265569
• Molecular Formular: C9H18ClN3O
• Molecular Mass: 219.71172
• Monoisotopic Mass: 219.11383989
• SMILES: n1c(noc1C(C)(C)C)C(N)(C)C.Cl
• Canonical SMILES: CC(c1noc(n1)C(C)(C)C)(N)C.Cl
• InChI: InChI=1S/C9H17N3O.ClH/c1-8(2,3)7-11-6(12-13-7)9(4,5)10;/h10H2,1-5H3;1H
• InChIKey: JAYLRTRQOVORNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride
• Synonyms: 2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD14705794
• PubChem SID: 164321479
• PubChem CID: 47002454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21497612
• LogD (pH = 7.4): 1.5109636
• Log P: 2.1731298
• Molar Refractivity: 52.0085 cm^3
• Polarizability: 19.778553 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%