ol

• ChemBase ID: 295463
• Molecular Formular: C13H17N2O5
• Molecular Mass: 281.28448
• Monoisotopic Mass: 281.11374665
• SMILES: CC1(C=C(C(N1[O])(C)C)C(=O)ON1C(=O)CCC1=O)C
• Canonical SMILES: [O]N1C(C)(C)C=C(C1(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C13H17N2O5/c1-12(2)7-8(13(3,4)15(12)19)11(18)20-14-9(16)5-6-10(14)17/h7H,5-6H2,1-4H3
• InChIKey: IWVOZPVFXICWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl-3-carboxylic acid N-hydroxysuccinimide ester; 2,2,5,5-四甲基-3-吡咯啉-1-氧基-3-羧酸 N-羟基琥珀酰酯

Database IDs

• CAS Number: 37558-29-5
• MDL Number: MFCD00066369
• PubChem SID: 180680994
• PubChem CID: 2735146

CALCULATED PROPERTIES

• Acid pKa: 17.697975
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29822582
• LogD (pH = 7.4): 0.29822582
• Log P: 0.29822582
• Molar Refractivity: 68.3529 cm^3
• Polarizability: 26.87319 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C

Safety Information

• TSCA Listed: 是