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MFCD14581651 molecular structure
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(Z)-2-chloro-N'-hydroxy-6-(propan-2-yl)pyridine-3-carboximidamide

ChemBase ID: 50747
Molecular Formular: C9H12ClN3O
Molecular Mass: 213.66408
Monoisotopic Mass: 213.0668897
SMILES and InChIs

SMILES:
c1(c(nc(cc1)C(C)C)Cl)/C(=N/O)/N
Canonical SMILES:
CC(c1ccc(c(n1)Cl)/C(=N/O)/N)C
InChI:
InChI=1S/C9H12ClN3O/c1-5(2)7-4-3-6(8(10)12-7)9(11)13-14/h3-5,14H,1-2H3,(H2,11,13)
InChIKey:
URCXQPIMGQBIHK-UHFFFAOYSA-N

Cite this record

CBID:50747 http://www.chembase.cn/molecule-50747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-2-chloro-N'-hydroxy-6-(propan-2-yl)pyridine-3-carboximidamide
IUPAC Traditional name
(Z)-2-chloro-N'-hydroxy-6-isopropylpyridine-3-carboximidamide
Synonyms
2-Chloro-N'-hydroxy-6-isopropyl-3-pyridinecarboximidamide
MDL Number
MFCD14581651
PubChem SID
162055510
PubChem CID
45588429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588429 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.292843  H Acceptors
H Donor LogD (pH = 5.5) 1.8707061 
LogD (pH = 7.4) 1.8714044  Log P 1.8719742 
Molar Refractivity 56.5823 cm3 Polarizability 21.23868 Å3
Polar Surface Area 71.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152 - 153 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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