ol

• ChemBase ID: 172913
• Molecular Formular: C11H19N2O5
• Molecular Mass: 259.27896
• Monoisotopic Mass: 259.12939672
• SMILES: [C@@H]1([C@H](C(N(C1(C)C)[O])(C)C)C[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1[C@@H](C[N+](=O)[O-])C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C11H19N2O5/c1-10(2)7(6-12(15)16)8(9(14)18-5)11(3,4)13(10)17/h7-8H,6H2,1-5H3/t7-,8-/m1/s1
• InChIKey: BIXMQWQHWAPHJD-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: (3R,4S)-rel-3-(Methoxycarbonyl)-2,2,5,5-tetramethyl-4-(nitromethyl)- 1-pyrrolidinyloxy; trans-3-Methoxycarbonyl-2,2,5,5-tetramethyl-4-nitromethyl-pyrrolidin-1-oxyl

Database IDs

• CAS Number: 119580-75-5
• PubChem SID: 164228823
• PubChem CID: 71750064

CALCULATED PROPERTIES

• Acid pKa: 6.4741507
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2991143
• LogD (pH = 7.4): -0.6274799
• Log P: 0.34286866
• Molar Refractivity: 62.4741 cm^3
• Polarizability: 24.790827 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 116-118°C

DETAILS

Toronto Research Chemicals - M261660

A spin label.