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863221-45-8 molecular structure
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1-N-(pyridin-2-yl)benzene-1,4-diamine

ChemBase ID: 177149
Molecular Formular: C11H11N3
Molecular Mass: 185.22514
Monoisotopic Mass: 185.09529737
SMILES and InChIs

SMILES:
c1c(ccc(c1)Nc1ncccc1)N
Canonical SMILES:
Nc1ccc(cc1)Nc1ccccn1
InChI:
InChI=1S/C11H11N3/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
InChIKey:
GIGDUYPRRWGWIC-UHFFFAOYSA-N

Cite this record

CBID:177149 http://www.chembase.cn/molecule-177149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(pyridin-2-yl)benzene-1,4-diamine
IUPAC Traditional name
1-N-(pyridin-2-yl)benzene-1,4-diamine
Synonyms
N1-2-Pyridinyl-1,4-benzenediamine Hydrochloride
N-2-Pyridinyl-1,4-benzenediamine Dihydrochloride
N1-(Pyridin-2-yl)benzene-1,4-diamine Dihydrochloride
CAS Number
863221-45-8
PubChem SID
164233059
PubChem CID
10375156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P991575 external link Add to cart
PubChem 10375156 external link
Data Source Data ID Price
TRC
P991575 external link Add to cart Please log in.
Data Source Data ID
PubChem 10375156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.436054  H Acceptors
H Donor LogD (pH = 5.5) 1.5848633 
LogD (pH = 7.4) 1.954835  Log P 1.9610307 
Molar Refractivity 57.4012 cm3 Polarizability 21.311531 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P991575 external link
It is used in hair dye compositions.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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