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52571-71-8 molecular structure
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2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

ChemBase ID: 132785
Molecular Formular: C12H15NO8
Molecular Mass: 301.2494
Monoisotopic Mass: 301.07976645
SMILES and InChIs

SMILES:
c1cc(cc(c1)OC1C(C(C(C(O1)CO)O)O)O)[N+](=O)[O-]
Canonical SMILES:
OCC1OC(Oc2cccc(c2)[N+](=O)[O-])C(C(C1O)O)O
InChI:
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2
InChIKey:
VCCMGHVCRFMITI-UHFFFAOYSA-N

Cite this record

CBID:132785 http://www.chembase.cn/molecule-132785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol
IUPAC Traditional name
3-nitrophenyl glucopyranoside
Synonyms
3-Nitrophenyl α-D-galacto-pyran-oside
CAS Number
52571-71-8
MDL Number
MFCD00067358
PubChem SID
162227062
24897768
PubChem CID
4085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N6129 external link Add to cart Please log in.
Data Source Data ID
PubChem 4085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.20014  H Acceptors
H Donor LogD (pH = 5.5) -0.6584035 
LogD (pH = 7.4) -0.6584103  Log P -0.6584034 
Molar Refractivity 67.508 cm3 Polarizability 26.651863 Å3
Polar Surface Area 145.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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