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417721-69-8 molecular structure
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4-chloro-3-iodopyridin-2-amine

ChemBase ID: 23781
Molecular Formular: C5H4ClIN2
Molecular Mass: 254.45613
Monoisotopic Mass: 253.91077382
SMILES and InChIs

SMILES:
c1cnc(c(c1Cl)I)N
Canonical SMILES:
Clc1ccnc(c1I)N
InChI:
InChI=1S/C5H4ClIN2/c6-3-1-2-9-5(8)4(3)7/h1-2H,(H2,8,9)
InChIKey:
BWMULFKDCVPGNF-UHFFFAOYSA-N

Cite this record

CBID:23781 http://www.chembase.cn/molecule-23781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-iodopyridin-2-amine
IUPAC Traditional name
4-chloro-3-iodopyridin-2-amine
Synonyms
4-Chloro-3-iodopyridin-2-amine
2-Amino-4-chloro-3-iodopyridine
4-Chloro-3-iodo-pyridin-2-ylamine
4-chloro-3-iodopyridin-2-amine
4-Chloro-3-iodo-pyridin-2-ylamine
CAS Number
417721-69-8
MDL Number
MFCD08741521
PubChem SID
160987088
PubChem CID
22936596

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0286145  LogD (pH = 7.4) 2.0537632 
Log P 2.054094  Molar Refractivity 47.0823 cm3
Polarizability 17.866514 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 112 °C expand Show data source
111-112°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
21/22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H4ClIN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000408 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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