Home > Compound List > Compound details
1154-94-5 molecular structure
click picture or here to close

2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol

ChemBase ID: 130989
Molecular Formular: C12H15NO7
Molecular Mass: 285.25
Monoisotopic Mass: 285.08485183
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)Oc1ccccc1[N+](=O)[O-])O)O)O
Canonical SMILES:
OC1C(OC(C(C1O)O)C)Oc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3
InChIKey:
SWRPIVXPHLYETN-UHFFFAOYSA-N

Cite this record

CBID:130989 http://www.chembase.cn/molecule-130989.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
IUPAC Traditional name
2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
Synonyms
2-Nitrophenyl β-D-fucopyranoside
CAS Number
1154-94-5
MDL Number
MFCD00057511
PubChem SID
162225267
24897632
PubChem CID
4597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N3253 external link Add to cart Please log in.
Data Source Data ID
PubChem 4597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.213513  H Acceptors
H Donor LogD (pH = 5.5) 0.38850647 
LogD (pH = 7.4) 0.3884999  Log P 0.38850656 
Molar Refractivity 65.9643 cm3 Polarizability 25.954567 Å3
Polar Surface Area 124.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle