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96324-93-5 molecular structure
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2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 131183
Molecular Formular: C19H25NO11S
Molecular Mass: 475.4669
Monoisotopic Mass: 475.11483163
SMILES and InChIs

SMILES:
c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical SMILES:
OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
InChI:
InChI=1S/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2
InChIKey:
NGHKRXUEFMEWTE-UHFFFAOYSA-N

Cite this record

CBID:131183 http://www.chembase.cn/molecule-131183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
β-D-Lactopyranosylphenyl isothiocyanate
CAS Number
96324-93-5
MDL Number
MFCD00083394
PubChem SID
24896332
162225461
PubChem CID
5216012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L3015 external link Add to cart Please log in.
Data Source Data ID
PubChem 5216012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.934123  H Acceptors 12 
H Donor LogD (pH = 5.5) -1.3474004 
LogD (pH = 7.4) -1.3474107  Log P -1.347398 
Molar Refractivity 109.6595 cm3 Polarizability 44.05482 Å3
Polar Surface Area 190.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42/43 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H317-H319-H332-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Suitability
suitable for preparation of neoglycoproteins expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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