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84243-58-3 molecular structure
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6-[4-(1H-imidazol-1-yl)phenyl]-2,3,4,5-tetrahydropyridazin-3-one

ChemBase ID: 153741
Molecular Formular: C13H12N4O
Molecular Mass: 240.26058
Monoisotopic Mass: 240.10111102
SMILES and InChIs

SMILES:
c1cc(ccc1C1=NNC(=O)CC1)n1ccnc1
Canonical SMILES:
O=C1CCC(=NN1)c1ccc(cc1)n1cncc1
InChI:
InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18)
InChIKey:
VXMYWVMXSWJFCV-UHFFFAOYSA-N

Cite this record

CBID:153741 http://www.chembase.cn/molecule-153741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[4-(1H-imidazol-1-yl)phenyl]-2,3,4,5-tetrahydropyridazin-3-one
IUPAC Traditional name
imazodan
Synonyms
4,5-Dihydro-6-[4-(1H-imidazol-1-yl)phenyl]-3(2H)-pyridazinone
Cl 914
Imazodan
CAS Number
84243-58-3
MDL Number
MFCD00867109
PubChem SID
162247880
24278485
PubChem CID
55918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I0782 external link Add to cart Please log in.
Data Source Data ID
PubChem 55918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.796807  H Acceptors
H Donor LogD (pH = 5.5) -0.3211162 
LogD (pH = 7.4) 0.2820067  Log P 0.32 
Molar Refractivity 77.5818 cm3 Polarizability 25.97133 Å3
Polar Surface Area 59.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble50 mg/mL, clear, yellow 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... PDE3A(5139)rat ... Pde3a(50678) expand Show data source
Purity
≥99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H12N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I0782 external link
Biochem/physiol Actions
Selective phoshodiesterase III (PDE3) inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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