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37149-18-1 molecular structure
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ol

ChemBase ID: 146438
Molecular Formular: C10H18NO3
Molecular Mass: 200.25482
Monoisotopic Mass: 200.12866844
SMILES and InChIs

SMILES:
CC1(CC(CC(N1[O])(C)C)C(=O)O)C
Canonical SMILES:
OC(=O)C1CC(C)(C)N(C(C1)(C)C)[O]
InChI:
InChI=1S/C10H18NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7H,5-6H2,1-4H3,(H,12,13)
InChIKey:
CYQGCJQJIOARKD-UHFFFAOYSA-N

Cite this record

CBID:146438 http://www.chembase.cn/molecule-146438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
tyrosine(.)
Synonyms
4-Carboxy-2,2,6,6-tetramethylpiperidine 1-oxyl
4-Carboxy-2,2,6,6-tetramethylpiperidinyloxy, free radical
4-Carboxy-TEMPO
4-Carboxy-TEMPO, free radical
4-羧基-2,2,6,6-四甲基哌啶氧自由基
4-羧基-2,2,6,6-四甲基哌啶 1-氧基
4-羧基-TEMPO
4-羧基-TEMPO 自由基
CAS Number
37149-18-1
MDL Number
MFCD00134569
Beilstein Number
3949026
PubChem SID
24863856
162240634
PubChem CID
3080786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
382000 external link Add to cart Please log in.
Data Source Data ID
PubChem 3080786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.616607  H Acceptors
H Donor LogD (pH = 5.5) 0.04187454 
LogD (pH = 7.4) -1.7347575  Log P 0.9776732 
Molar Refractivity 51.8322 cm3 Polarizability 20.687342 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-189 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H18NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 382000 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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