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94123-05-4 molecular structure
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N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide

ChemBase ID: 133627
Molecular Formular: C25H26ClNO9
Molecular Mass: 519.92824
Monoisotopic Mass: 519.1296091
SMILES and InChIs

SMILES:
COc1cc(c(cc1Cl)OC)NC(=O)c1cc2ccccc2cc1OC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES:
OCC1OC(Oc2cc3ccccc3cc2C(=O)Nc2cc(OC)c(cc2OC)Cl)C(C(C1O)O)O
InChI:
InChI=1S/C25H26ClNO9/c1-33-18-10-16(19(34-2)9-15(18)26)27-24(32)14-7-12-5-3-4-6-13(12)8-17(14)35-25-23(31)22(30)21(29)20(11-28)36-25/h3-10,20-23,25,28-31H,11H2,1-2H3,(H,27,32)
InChIKey:
UJPWFVGXQNDAFV-UHFFFAOYSA-N

Cite this record

CBID:133627 http://www.chembase.cn/molecule-133627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
IUPAC Traditional name
N-(4-chloro-2,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxamide
Synonyms
2-(β-D-Galactosidoxy)naphthalene-3-carboxylic acid (2,5-dimethoxy-4-chloroanilide
Naphthol AS-LC β-D-galactoside
2-(β-D-Galactosidoxy)naphthol AS-LC
CAS Number
94123-05-4
MDL Number
MFCD00056617
PubChem SID
162227904
24895080
PubChem CID
4083260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4083260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.959189  H Acceptors
H Donor LogD (pH = 5.5) 1.7716618 
LogD (pH = 7.4) 1.7705387  Log P 1.7716761 
Molar Refractivity 129.8982 cm3 Polarizability 51.62305 Å3
Polar Surface Area 146.94 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G2000 external link
Substrates
Substrate for the histochemical demonstration of galactosidase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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