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4776-87-8 molecular structure
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6-(4-methoxyphenyl)pyridazin-3-amine

ChemBase ID: 77540
Molecular Formular: C11H11N3O
Molecular Mass: 201.22454
Monoisotopic Mass: 201.09021199
SMILES and InChIs

SMILES:
n1nc(ccc1c1ccc(cc1)OC)N
Canonical SMILES:
COc1ccc(cc1)c1ccc(nn1)N
InChI:
InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-11(12)14-13-10/h2-7H,1H3,(H2,12,14)
InChIKey:
PCPMUYYPWJFHEQ-UHFFFAOYSA-N

Cite this record

CBID:77540 http://www.chembase.cn/molecule-77540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methoxyphenyl)pyridazin-3-amine
IUPAC Traditional name
6-(4-methoxyphenyl)pyridazin-3-amine
Synonyms
3-Amino-6-(4-methoxyphenyl)pyridazine
3-Amino-6-(p-methoxyphenyl)pyridazine
6-(4-Methoxyphenyl)-3-pyridazinamine
CAS Number
4776-87-8
MDL Number
MFCD06801353
PubChem SID
162042412
PubChem CID
13735353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13735353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.401612  LogD (pH = 7.4) 1.4165456 
Log P 1.4167395  Molar Refractivity 60.0057 cm3
Polarizability 23.159946 Å3 Polar Surface Area 61.03 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
Storage Warning
Irritant 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 - M266280 external link
An aminopyridazine derivative as selective GABA-A antagonist. Intermediate for the synthesis of the drug Gabazine.

REFERENCES

REFERENCES

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  • • Wermuth, C.G., et al.: J. Med. Chem., 30, 239 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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