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218457-66-0 molecular structure
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6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine

ChemBase ID: 101008
Molecular Formular: C13H13ClN2O
Molecular Mass: 248.70812
Monoisotopic Mass: 248.07164073
SMILES and InChIs

SMILES:
c1(c(cc(cc1C)Oc1ncc(N)cc1)C)Cl
Canonical SMILES:
Nc1ccc(nc1)Oc1cc(C)c(c(c1)C)Cl
InChI:
InChI=1S/C13H13ClN2O/c1-8-5-11(6-9(2)13(8)14)17-12-4-3-10(15)7-16-12/h3-7H,15H2,1-2H3
InChIKey:
PALZTNXUZXQEFE-UHFFFAOYSA-N

Cite this record

CBID:101008 http://www.chembase.cn/molecule-101008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
IUPAC Traditional name
6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
Synonyms
6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
CAS Number
218457-66-0
MDL Number
MFCD00052645
PubChem SID
162087475
PubChem CID
2798075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2798075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.651966  LogD (pH = 7.4) 3.6522756 
Log P 3.6522796  Molar Refractivity 70.043 cm3
Polarizability 26.286812 Å3 Polar Surface Area 48.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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