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

• ChemBase ID: 285013
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: n1c(onc1C)C(N)CO
• Canonical SMILES: Cc1nc(on1)C(CO)N
• InChI: InChI=1S/C5H9N3O2/c1-3-7-5(10-8-3)4(6)2-9/h4,9H,2,6H2,1H3
• InChIKey: ZATMTKQGRSACAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11124789
• PubChem SID: 180670544
• PubChem CID: 43109652

CALCULATED PROPERTIES

• Acid pKa: 14.485873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.290157
• LogD (pH = 7.4): -1.0241486
• Log P: -0.9130868
• Molar Refractivity: 35.1365 cm^3
• Polarizability: 13.136888 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.186

Product Information

• Purity: 95%