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5094-33-7 molecular structure
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2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 133569
Molecular Formular: C12H17NO6
Molecular Mass: 271.26648
Monoisotopic Mass: 271.10558727
SMILES and InChIs

SMILES:
c1cc(ccc1N)OC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES:
OCC1OC(Oc2ccc(cc2)N)C(C(C1O)O)O
InChI:
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2
InChIKey:
MIAKOEWBCMPCQR-UHFFFAOYSA-N

Cite this record

CBID:133569 http://www.chembase.cn/molecule-133569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
glucopyranoside,4-aminophenyl
Synonyms
4-Aminophenyl α-D-mannopyranoside
4-Aminophenyl β-D-galactopyranoside
4-Aminophenyl β-D-glucopyranoside
CAS Number
5094-33-7
34213-86-0
20818-25-1
MDL Number
MFCD00067362
MFCD00067365
MFCD00067366
PubChem SID
24890539
24891470
162227846
24890520
PubChem CID
1685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200142  H Acceptors
H Donor LogD (pH = 5.5) -1.4968417 
LogD (pH = 7.4) -1.4282696  Log P -1.4273136 
Molar Refractivity 64.8837 cm3 Polarizability 25.775139 Å3
Polar Surface Area 125.4 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
2-8°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C12H17NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A1269 external link
Application
P-Aminophenyl β-D-glucopyranoside is used to create derivitized agarose beads useful for the analysis of the surfaces of cancer cells. 4-Aminophenyl β-D-glucopyranoside is used to derivatize biocompatible single-crystalline gold tabular nanoparticles, nanoprisms (NPRs) to improve their stability and cellular uptake.
Sigma Aldrich - A9545 external link
Application
4-Aminophenyl β-D-galactopyranoside (PAPG) is used as a substrate for the detection, identification, differentiation and characterization of β-galactosidase(s) using electrochemical detection methods..
Sigma Aldrich - A1394 external link
Application
4-Aminophenyl α-D-mannopyranoside is used to modify the surface of liposomes to increase uptake kinetics.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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