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55738-75-5 molecular structure
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3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

ChemBase ID: 170892
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
C1(=CC(N(C1(C)C)O)(C)C)CO
Canonical SMILES:
OCC1=CC(N(C1(C)C)O)(C)C
InChI:
InChI=1S/C9H17NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5,11-12H,6H2,1-4H3
InChIKey:
FSOVQIPUADDCNW-UHFFFAOYSA-N

Cite this record

CBID:170892 http://www.chembase.cn/molecule-170892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
IUPAC Traditional name
3-(hydroxymethyl)-2,2,5,5-tetramethylpyrrol-1-ol
Synonyms
2,5-dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy
3-Hydroxymethyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy
3-Hydroxymethyl-2,2,5,5-tetramethylpyrrolin-1-oxyl
3-Hydroxymethyl-2,2,5,5-tetramethylpyrroline-N-oxyl
3-Hydroxymethyl-(1-oxy-2,2,5,5-tetramethylpyrroline)
CAS Number
55738-75-5
PubChem SID
164226802
PubChem CID
15203197

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948260 external link Add to cart
PubChem 15203197 external link
Data Source Data ID Price
TRC
H948260 external link Add to cart Please log in.
Data Source Data ID
PubChem 15203197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.595341  H Acceptors
H Donor LogD (pH = 5.5) 0.13779157 
LogD (pH = 7.4) 0.13785714  Log P 0.137858 
Molar Refractivity 48.9783 cm3 Polarizability 19.101658 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
63-65°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Qin, P.Z., et al.: Biochemistry, 40, 6929 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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