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408538-29-4 molecular structure
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3-amino-5-chloropyridine-2-carbonitrile

ChemBase ID: 807290
Molecular Formular: C6H4ClN3
Molecular Mass: 153.56906
Monoisotopic Mass: 153.00937482
SMILES and InChIs

SMILES:
n1c(c(cc(c1)Cl)N)C#N
Canonical SMILES:
N#Cc1ncc(cc1N)Cl
InChI:
InChI=1S/C6H4ClN3/c7-4-1-5(9)6(2-8)10-3-4/h1,3H,9H2
InChIKey:
MIPHUHMTGIOLGI-UHFFFAOYSA-N

Cite this record

CBID:807290 http://www.chembase.cn/molecule-807290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-chloropyridine-2-carbonitrile
IUPAC Traditional name
3-amino-5-chloropyridine-2-carbonitrile
Synonyms
3-AMINO-5-CHLORO-2-CYANOPYRIDINE
CAS Number
408538-29-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25257 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25257 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.77263826  LogD (pH = 7.4) 0.7726386 
Log P 0.7726386  Molar Refractivity 38.7559 cm3
Polarizability 14.338891 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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