2-amino-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-ol hydrochloride

• ChemBase ID: 269381
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(onc1c1ccccc1)C(N)CO.Cl
• Canonical SMILES: OCC(c1onc(n1)c1ccccc1)N.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-8(6-14)10-12-9(13-15-10)7-4-2-1-3-5-7;/h1-5,8,14H,6,11H2;1H
• InChIKey: YNTHZBTZNUXELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol hydrochloride
• Synonyms: 2-amino-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD16817565
• PubChem SID: 164325291
• PubChem CID: 50988652

CALCULATED PROPERTIES

• Acid pKa: 14.477519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4379232
• LogD (pH = 7.4): 0.8212981
• Log P: 0.9302528
• Molar Refractivity: 65.9232 cm^3
• Polarizability: 21.545828 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.357

Product Information

• Purity: 95%