ol

• ChemBase ID: 112757
• Molecular Formular: C9H15N2O2
• Molecular Mass: 183.2276
• Monoisotopic Mass: 183.11335273
• SMILES: CC1(C)C=C(C(=O)N)C(C)(C)N1[O]
• Canonical SMILES: [O]N1C(C)(C)C=C(C1(C)C)C(=O)N
• InChI: InChI=1S/C9H15N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h5H,1-4H3,(H2,10,12)
• InChIKey: RUEXQFPLRRIFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: ump 5'-end residue; tyrosine(.)
• Synonyms: 3-Carbamoyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 2,2,5,5-TETRAMETHYL-3-PYRROLINE-3-CARBOXAMIDE; 2,2,5,5-Tetramethyl-3-carbamido-3-pyrroline-1-oxyl; 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl; 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl-3-carboxamide; Carbamoyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy, free radical; 3-氨基甲酰-2,5-二氢-2,2,5,5-四甲基-1H-吡咯-1-基氧基; 3-氨基甲酰-2,2,5,5-四甲基-3-吡咯啉-1-氧基; 氨基甲酰基-2,2,5,5-四甲基-3-吡咯啉-1-氧基, 自由基

Database IDs

• CAS Number: 3229-73-0
• EC Number: 221-765-9
• MDL Number: MFCD00005341
• Beilstein Number: 4138020
• PubChem SID: 24849558; 162097711
• PubChem CID: 592762

CALCULATED PROPERTIES

• Acid pKa: 16.300606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11163663
• LogD (pH = 7.4): -0.11163553
• Log P: -0.11163551
• Molar Refractivity: 49.6213 cm^3
• Polarizability: 19.280972 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200 °C(lit.); 198-200°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H15N2O2

DETAILS

MP Biomedicals - 05225662

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C5026

Application
自旋标记物

Sigma Aldrich - 155683

Application
Spin label
Packaging
5 g in glass bottle