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70622-78-5 molecular structure
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2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol

ChemBase ID: 155359
Molecular Formular: C15H19NO9
Molecular Mass: 357.31266
Monoisotopic Mass: 357.10598119
SMILES and InChIs

SMILES:
COc1cc(ccc1OC1C(C(C(C(O1)CO)O)O)O)/C=C/[N+](=O)[O-]
Canonical SMILES:
OCC1OC(Oc2ccc(cc2OC)/C=C/[N+](=O)[O-])C(C(C1O)O)O
InChI:
InChI=1S/C15H19NO9/c1-23-10-6-8(4-5-16(21)22)2-3-9(10)24-15-14(20)13(19)12(18)11(7-17)25-15/h2-6,11-15,17-20H,7H2,1H3
InChIKey:
VLHYYNTWHBRKNT-UHFFFAOYSA-N

Cite this record

CBID:155359 http://www.chembase.cn/molecule-155359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol
IUPAC Traditional name
2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol
Synonyms
MNP-Gal
2-Methoxy-4-(2-nitrovinyl)phenyl β-D-galactopyranoside
CAS Number
70622-78-5
MDL Number
MFCD00214327
PubChem SID
162249497
24896790
PubChem CID
6088838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3043 external link Add to cart Please log in.
Data Source Data ID
PubChem 6088838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200015  H Acceptors
H Donor LogD (pH = 5.5) -0.6019568 
LogD (pH = 7.4) -0.6019635  Log P -0.60195667 
Molar Refractivity 82.6368 cm3 Polarizability 32.68902 Å3
Polar Surface Area 154.43 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)
C15H19NO9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3043 external link
Substrates
Chromogenic substrate (505 nm) for β-galactosidase

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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