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22153-71-5 molecular structure
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2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol

ChemBase ID: 131712
Molecular Formular: C12H15NO7
Molecular Mass: 285.25
Monoisotopic Mass: 285.08485183
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)Oc1ccc(cc1)[N+](=O)[O-])O)O)O
Canonical SMILES:
OC1C(OC(C(C1O)O)C)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3
InChIKey:
YILIDCGSXCGACV-UHFFFAOYSA-N

Cite this record

CBID:131712 http://www.chembase.cn/molecule-131712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
IUPAC Traditional name
2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
Synonyms
p-Nitrophenyl 6-deoxy-α-L-mannopyranoside
4-Nitrophenyl α-L-rhamnopyranoside
4-Nitrophenyl β-L-fuco-pyran-oside
CAS Number
22153-71-5
18918-31-5
EC Number
244-808-3
MDL Number
MFCD00063699
MFCD00069788
PubChem SID
162225989
24897838
PubChem CID
3388422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3388422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.213623  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 25.951265 Å3
Polar Surface Area 124.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
-20°C expand Show data source
Empirical Formula (Hill Notation)
C12H15NO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N3513 external link
Substrates
Chromogenic substrate for naringinase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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