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1080-85-9 molecular structure
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4-chloro-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

ChemBase ID: 79094
Molecular Formular: C9H12ClN3O2
Molecular Mass: 229.66348
Monoisotopic Mass: 229.06180432
SMILES and InChIs

SMILES:
n1cc(c(c(=O)n1C)Cl)N1CCOCC1
Canonical SMILES:
Clc1c(cnn(c1=O)C)N1CCOCC1
InChI:
InChI=1S/C9H12ClN3O2/c1-12-9(14)8(10)7(6-11-12)13-2-4-15-5-3-13/h6H,2-5H2,1H3
InChIKey:
MPFFULBWRPBYJB-UHFFFAOYSA-N

Cite this record

CBID:79094 http://www.chembase.cn/molecule-79094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
IUPAC Traditional name
4-chloro-2-methyl-5-(morpholin-4-yl)pyridazin-3-one
Synonyms
4-chloro-2-methyl-5-morpholinopyridazin-3(2H)-one
CAS Number
1080-85-9
MDL Number
MFCD01692725
PubChem SID
162043857
PubChem CID
120991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 120991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.04460826  LogD (pH = 7.4) 0.04461157 
Log P 0.04461161  Molar Refractivity 58.4176 cm3
Polarizability 21.339273 Å3 Polar Surface Area 45.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131-133°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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