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109371-20-2 molecular structure
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4-chloro-2,3,5-trimethylpyridin-1-ium-1-olate

ChemBase ID: 82818
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
[n+]1(c(c(c(c(c1)C)Cl)C)C)[O-]
Canonical SMILES:
Cc1c[n+]([O-])c(c(c1Cl)C)C
InChI:
InChI=1S/C8H10ClNO/c1-5-4-10(11)7(3)6(2)8(5)9/h4H,1-3H3
InChIKey:
OEIVKNYMXKWILN-UHFFFAOYSA-N

Cite this record

CBID:82818 http://www.chembase.cn/molecule-82818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,3,5-trimethylpyridin-1-ium-1-olate
IUPAC Traditional name
4-chloro-2,3,5-trimethylpyridin-1-ium-1-olate
Synonyms
4-chloro-2,3,5-trimethylpyridine-1-oxide
4-chloro-2,3,5-trimethylpyridinium-1-olate
CAS Number
109371-20-2
MDL Number
MFCD00277471
PubChem SID
162069937
PubChem CID
2779141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25559 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8433726  LogD (pH = 7.4) 1.8434511 
Log P 1.8434522  Molar Refractivity 47.596 cm3
Polarizability 17.085194 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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