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27048-01-7 molecular structure
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ol

ChemBase ID: 146361
Molecular Formular: C10H18IN2O2
Molecular Mass: 325.16659
Monoisotopic Mass: 325.04130083
SMILES and InChIs

SMILES:
CC1(CC(C(N1[O])(C)C)NC(=O)CI)C
Canonical SMILES:
ICC(=O)NC1CC(N(C1(C)C)[O])(C)C
InChI:
InChI=1S/C10H18IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7H,5-6H2,1-4H3,(H,12,14)
InChIKey:
OQIGMSGDHDTSFA-UHFFFAOYSA-N

Cite this record

CBID:146361 http://www.chembase.cn/molecule-146361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
3-(2-Iodoacetamido)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical
3-(2-Iodoacetamido)-PROXYL
3-(2-碘乙酰氨基)-2,2,5,5-四甲基-1-吡咯烷基氧自由基
3-(2-碘乙酰氨基)-PROXYL
CAS Number
27048-01-7
MDL Number
MFCD00010161
PubChem SID
24855311
162240559
PubChem CID
161551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
253421 external link Add to cart Please log in.
Data Source Data ID
PubChem 161551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.206862  H Acceptors
H Donor LogD (pH = 5.5) 0.82018805 
LogD (pH = 7.4) 0.82018745  Log P 0.82018805 
Molar Refractivity 66.4943 cm3 Polarizability 26.46725 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-164 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C10H18IN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253421 external link
Application
Sulfhydryl group specific spin label. Applications include study of ozone-treated human and bovine erythrocyte membrane proteins and the orientation of myosin subfragment on muscle fibers. DNA fragments containing phosphorothioate diesters can be labeled by spin labels.
Packaging
25 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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