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835870-49-0 molecular structure
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4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid

ChemBase ID: 166441
Molecular Formular: C14H15N3O3
Molecular Mass: 273.2872
Monoisotopic Mass: 273.11134136
SMILES and InChIs

SMILES:
n1c(ccc(=N)n1CCCC(=O)O)c1ccc(cc1)O
Canonical SMILES:
OC(=O)CCCn1nc(ccc1=N)c1ccc(cc1)O
InChI:
InChI=1S/C14H15N3O3/c15-13-8-7-12(10-3-5-11(18)6-4-10)16-17(13)9-1-2-14(19)20/h3-8,15,18H,1-2,9H2,(H,19,20)
InChIKey:
CLBZOXNFDJCREI-UHFFFAOYSA-N

Cite this record

CBID:166441 http://www.chembase.cn/molecule-166441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid
IUPAC Traditional name
4-[3-(4-hydroxyphenyl)-6-iminopyridazin-1-yl]butanoic acid
Synonyms
3-(4-Hydroxyphenyl)-6-imino-1(6H)-pyridazinebutanoic Acid
Desmethyl Gabazine
CAS Number
835870-49-0
PubChem SID
162260574
PubChem CID
46781166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291640 external link Add to cart
PubChem 46781166 external link
Data Source Data ID Price
TRC
D291640 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.078167  H Acceptors
H Donor LogD (pH = 5.5) -0.22827262 
LogD (pH = 7.4) -1.6562074  Log P -0.10068038 
Molar Refractivity 85.592 cm3 Polarizability 27.812502 Å3
Polar Surface Area 96.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D291640 external link
A metabolite of Gabazine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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