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14948-96-0 molecular structure
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N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide

ChemBase ID: 133771
Molecular Formular: C14H18N2O8
Molecular Mass: 342.30132
Monoisotopic Mass: 342.10631555
SMILES and InChIs

SMILES:
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc1ccc(cc1)[N+](=O)[O-])CO)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI:
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1
InChIKey:
OMRLTNCLYHKQCK-RKQHYHRCSA-N

Cite this record

CBID:133771 http://www.chembase.cn/molecule-133771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide
Synonyms
4-Nitrophenyl 2-acetamido-2-deoxy-β-D-galactopyranoside
p-Nitrophenyl N-acetyl-β-D-galactosaminide
4-Nitrophenyl N-acetyl-β-D-galactosaminide
GalNAc1-β-PNP
p-Nitrophenyl β-D-N-Acetylgalactosaminide
p-Nitrophenyl-N-acetyl-β-D-galactosaminide
p-Nitrophenyl-β-N-acetylgalactosaminide
p-Nitrophenyl 2-Acetamido-2-deoxy-β-D-galactopyranoside
CAS Number
14948-96-0
EC Number
239-024-3
MDL Number
MFCD00067360
Beilstein Number
96194
PubChem SID
162228048
24897884
PubChem CID
84723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.628232  H Acceptors
H Donor LogD (pH = 5.5) -0.94643915 
LogD (pH = 7.4) -0.9464615  Log P -0.9464386 
Molar Refractivity 78.6093 cm3 Polarizability 30.910494 Å3
Polar Surface Area 154.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble50 mg/mL, clear, yellow-green expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
195-196°C expand Show data source
Storage Condition
-20°C Freezer 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
Purity
≥98% expand Show data source
≥99.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.05% free 4-nitrophenol expand Show data source
≤5% water expand Show data source
Empirical Formula (Hill Notation)
C14H18N2O8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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