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330676-02-3 molecular structure
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2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide

ChemBase ID: 154371
Molecular Formular: C17H15BrN4O2S
Molecular Mass: 419.2956
Monoisotopic Mass: 418.00990874
SMILES and InChIs

SMILES:
CC(C(=O)N/N=C/c1cc(ccc1O)Br)Sc1[nH]c2ccccc2n1
Canonical SMILES:
Brc1ccc(c(c1)/C=N/NC(=O)C(Sc1nc2c([nH]1)cccc2)C)O
InChI:
InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
InChIKey:
WILMXUAKQKGGCC-UHFFFAOYSA-N

Cite this record

CBID:154371 http://www.chembase.cn/molecule-154371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide
IUPAC Traditional name
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide
Synonyms
(E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N′-(5-bromo-2-hydroxybenzylidene)propanehydrazide
KH7
CAS Number
330676-02-3
MDL Number
MFCD01230899
PubChem SID
162248510
PubChem CID
11281545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K3394 external link Add to cart Please log in.
Data Source Data ID
PubChem 11281545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.324818  H Acceptors
H Donor LogD (pH = 5.5) 4.085435 
LogD (pH = 7.4) 4.056191  Log P 4.104878 
Molar Refractivity 102.4518 cm3 Polarizability 39.935738 Å3
Polar Surface Area 90.37 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
powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 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)
C17H15BrN4O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K3394 external link
Biochem/physiol Actions
KH7 is a selective inhibitor of soluble adenylyl cyclase. Soluble adenylyl cyclase (sAC) is an ubiquitously expressed, essential component of cAMP-signaling.
Suitability
KH7 is not active against sAC in the presence of detergents. When used in cellular experiments, KH7 exhibits non-specific membrane disruption effects at concentrations above 50 μM.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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