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22889-78-7 molecular structure
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3,5-dichloropyridin-4-amine

ChemBase ID: 13731
Molecular Formular: C5H4Cl2N2
Molecular Mass: 163.00466
Monoisotopic Mass: 161.9751535
SMILES and InChIs

SMILES:
c1c(c(c(cn1)Cl)N)Cl
Canonical SMILES:
Clc1cncc(c1N)Cl
InChI:
InChI=1S/C5H4Cl2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)
InChIKey:
ISIQAMHROGZHOV-UHFFFAOYSA-N

Cite this record

CBID:13731 http://www.chembase.cn/molecule-13731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dichloropyridin-4-amine
IUPAC Traditional name
3,5-dichloropyridin-4-amine
Synonyms
3,5-Dichloropyridin-4-amine
3,5-Dichloro-4-pyridinamine
4-Amino-3,5-dichloropyridine
3,5-Dichloro-4-aminopyridine
3,5-Dichloropyridin-4-ylamine
3,5-dichloropyridin-4-amine
4-Amino-3,5-dichloropyridine
4-氨基-3,5-二氯吡啶
CAS Number
22889-78-7
EC Number
245-304-6
MDL Number
MFCD00125023
Beilstein Number
120547
PubChem SID
160977038
PubChem CID
89888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8694503  LogD (pH = 7.4) 1.1296744 
Log P 1.1347368  Molar Refractivity 38.2111 cm3
Polarizability 14.435774 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
159-161°C expand Show data source
159-163°C expand Show data source
159-163°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT 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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H312-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604705 external link
4-Amino-3,5-dichloropyridine is a metabolite of the selective phosphodiesterase 4 (PDE4) inhibitor, Roflumilast (R639700).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jeffrey, A.D. et al.: Drug Chem. Toxicol., 25, 93 (2002)
  • • Cassidy, K.C. et al.: J. Pharmac. Biomed. Anal., 22, 869 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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