3-[hydroxy(2H2)methyl]-2,2,5,5-tetrakis(2H3)methyl-2,5-dihydro(2H,1-15N)-1H-pyrrol-1-ol

• ChemBase ID: 170893
• Molecular Formular: C9H17NO2
• Molecular Mass: 172.2301889
• Monoisotopic Mass: 172.12296368
• SMILES: C1(=CC([15N](C1(C)C)O)(C)C)CO
• Canonical SMILES: OCC1=CC([15N](C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5,11-12H,6H2,1-4H3/i10+1
• InChIKey: FSOVQIPUADDCNW-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[hydroxy(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl-2,5-dihydro(^2H,1-^1^5N)-1H-pyrrol-1-ol
• IUPAC Traditional name: 3-[hydroxy(^2H₂)methyl]-2,2,5,5-tetrakis(^2H₃)methyl(^2H,1-^1^5N)pyrrol-1-ol
• Synonyms: 2,5-dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrrolin-1-oxyl-15N, d15; 3-Hydroxymethyl-2,2,5,5-tetramethylpyrroline-N-oxyl-15N, d15; 3-Hydroxymethyl-(1-oxy-2,2,5,5-tetramethylpyrroline)-15N, d15

Database IDs

• PubChem SID: 164226803
• PubChem CID: 71749181

CALCULATED PROPERTIES

• Acid pKa: 14.595341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13779157
• LogD (pH = 7.4): 0.13785714
• Log P: 0.137858
• Molar Refractivity: 48.9783 cm^3
• Polarizability: 19.101658 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid