ol

• ChemBase ID: 137599
• Molecular Formular: C15H27BrN3O4
• Molecular Mass: 393.29658
• Monoisotopic Mass: 392.11849336
• SMILES: CC1(CC(C(N1[O])(C)C)C(=O)NCCOCCNC(=O)CBr)C
• Canonical SMILES: BrCC(=O)NCCOCCNC(=O)C1CC(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C15H27BrN3O4/c1-14(2)9-11(15(3,4)19(14)22)13(21)18-6-8-23-7-5-17-12(20)10-16/h11H,5-10H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: MVQJHHJXEFNXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-[2-[2-(2-Bromoacetamido)ethoxy]ethylcarbamoyl]-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-[2-[2-(2-Bromoacetamido)ethoxy]ethylcarbamoyl]-PROXYL; 3-[2-[2-(2-溴乙酰胺)乙氧基]乙基氨甲酰基]-2,2,5,5-四甲基吡咯烷-1-氧自由基; 3-[2-[2-(2-溴乙酰胺)乙氧基]乙基氨甲酰基]-PROXYL

Database IDs

• CAS Number: 100900-39-8
• MDL Number: MFCD00010074
• PubChem SID: 162231861
• PubChem CID: 71310065

CALCULATED PROPERTIES

• Acid pKa: 12.905132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19652896
• LogD (pH = 7.4): -0.19652946
• Log P: -0.19652826
• Molar Refractivity: 89.9699 cm^3
• Polarizability: 35.326557 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C15H28BrN3O4

DETAILS

Sigma Aldrich - 253243

Features and Benefits
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