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304684-77-3 molecular structure
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2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol

ChemBase ID: 154465
Molecular Formular: C18H18N4O2S
Molecular Mass: 354.42612
Monoisotopic Mass: 354.11504684
SMILES and InChIs

SMILES:
COc1cc(ccc1O)/C=N/Nc1c2c3c(sc2ncn1)CCCC3
Canonical SMILES:
COc1cc(/C=N/Nc2ncnc3c2c2CCCCc2s3)ccc1O
InChI:
InChI=1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-10,23H,2-5H2,1H3,(H,19,20,22)
InChIKey:
VFNUTEMVQGLDAG-UHFFFAOYSA-N

Cite this record

CBID:154465 http://www.chembase.cn/molecule-154465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol
IUPAC Traditional name
2-methoxy-4-[(2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol
Synonyms
2-Methoxy-4-[(5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-hydrazonomethyl]-phenol
Exo2
CAS Number
304684-77-3
MDL Number
MFCD00380179
PubChem SID
162248604
PubChem CID
6520890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E7159 external link Add to cart Please log in.
Data Source Data ID
PubChem 6520890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.584063  H Acceptors
H Donor LogD (pH = 5.5) 4.7914114 
LogD (pH = 7.4) 4.823888  Log P 4.838504 
Molar Refractivity 100.5146 cm3 Polarizability 36.94864 Å3
Polar Surface Area 79.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
yellow powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H18N4O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E7159 external link
Biochem/physiol Actions
Exo2 acts as a chemical probe of intracellular transport. Edxo2 has activities similar to Brefeldin A with membrane trafficking to the Golgi appartus, but appears more selective.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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