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10238-28-5 molecular structure
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2-(4-nitrophenoxy)oxane-3,4,5-triol

ChemBase ID: 106093
Molecular Formular: C11H13NO7
Molecular Mass: 271.22342
Monoisotopic Mass: 271.06920176
SMILES and InChIs

SMILES:
OC1COC(Oc2ccc(cc2)[N+](=O)[O-])C(O)C1O
Canonical SMILES:
OC1C(OCC(C1O)O)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2
InChIKey:
MLJYKRYCCUGBBV-UHFFFAOYSA-N

Cite this record

CBID:106093 http://www.chembase.cn/molecule-106093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenoxy)oxane-3,4,5-triol
IUPAC Traditional name
2-(4-nitrophenoxy)oxane-3,4,5-triol
Synonyms
4-Nitrophenyl β-L-arabinopyranoside
P-NITROPHENYL-β-D-XYLOPYRANOSIDE
4-Nitrophenyl α-D-xylopyranoside
4-Nitrophenyl α-L-arabinopyranoside
CAS Number
10238-28-5
2001-96-9
1223-07-0
72732-54-8
EC Number
233-572-7
217-897-1
MDL Number
MFCD00067649
MFCD00151486
MFCD00069787
PubChem SID
162092901
24897536
24897649
24897430
PubChem CID
340484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 340484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.235022  H Acceptors
H Donor LogD (pH = 5.5) -0.028068548 
LogD (pH = 7.4) -0.02807481  Log P -0.028068468 
Molar Refractivity 61.5455 cm3 Polarizability 24.139444 Å3
Polar Surface Area 124.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H13NO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N1895 external link
Substrates
Chromogenic substrate for α-xylosidase

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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