ol

• ChemBase ID: 146099
• Molecular Formular: C17H26N3O5
• Molecular Mass: 352.40544
• Monoisotopic Mass: 352.18724595
• SMILES: CC1(CC(C(N1[O])(C)C)C(=O)NCCOCCN1C(=O)C=CC1=O)C
• Canonical SMILES: O=C(C1CC(N(C1(C)C)[O])(C)C)NCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C17H26N3O5/c1-16(2)11-12(17(3,4)20(16)24)15(23)18-7-9-25-10-8-19-13(21)5-6-14(19)22/h5-6,12H,7-11H2,1-4H3,(H,18,23)
• InChIKey: USNUHDLTUGBQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-([(2-[2-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethyl)amino]carbonyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-[2-(2-Maleimidoethoxy)ethylcarbamoyl]-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-[2-(2-Maleimidoethoxy)ethylcarbamoyl]-PROXYL; 3-([(2-[2-(2,5-二氢-2,5-二氧代-1H-吡咯-1-基)乙氧基]乙基)氨基]羰基)-2,2,5,5-四甲基-1-吡咯烷基氧; 3-[2-(2-马来酰亚胺乙氧基)乙基氨甲酰基]-2,2,5,5-四甲基吡咯烷-1-氧自由基; 3-[2-(2-马来酰亚氨基乙氧基)乙氨基甲酰]-2,2,5,5-四甲基-1-吡咯烷基氧

Database IDs

• CAS Number: 68407-07-8
• MDL Number: MFCD00010169
• PubChem SID: 162240298; 24855310
• PubChem CID: 2724308

CALCULATED PROPERTIES

• Acid pKa: 15.445832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52498263
• LogD (pH = 7.4): -0.5249819
• Log P: -0.5249819
• Molar Refractivity: 91.1187 cm^3
• Polarizability: 35.3359 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.)

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): C17H27N3O5

DETAILS

Sigma Aldrich - 253413

General description
Spin label.