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68936-13-0 molecular structure
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4-[2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine

ChemBase ID: 71586
Molecular Formular: C13H14N4O
Molecular Mass: 242.27646
Monoisotopic Mass: 242.11676109
SMILES and InChIs

SMILES:
N(=N\c1ccc(cc1)OC)/c1c(cc(N)cc1)N
Canonical SMILES:
COc1ccc(cc1)/N=N/c1ccc(cc1N)N
InChI:
InChI=1S/C13H14N4O/c1-18-11-5-3-10(4-6-11)16-17-13-7-2-9(14)8-12(13)15/h2-8H,14-15H2,1H3/b17-16+
InChIKey:
CICOCOPSWDGVSR-WUKNDPDISA-N

Cite this record

CBID:71586 http://www.chembase.cn/molecule-71586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
IUPAC Traditional name
4-[2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
Synonyms
p-METHOXYCHRYSOIDIN
4-[(E)-(4-Methoxyphenyl)diazenyl]-benzene-1,3-diamine
CAS Number
68936-13-0
MDL Number
MFCD00060224
PubChem SID
162037083
PubChem CID
572485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 572485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.060116  H Acceptors
H Donor LogD (pH = 5.5) 2.559216 
LogD (pH = 7.4) 2.5635607  Log P 2.5636163 
Molar Refractivity 76.241 cm3 Polarizability 26.358746 Å3
Polar Surface Area 85.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208444 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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