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24002-80-0 molecular structure
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methyl 4-(3,4-diaminophenoxy)benzoate

ChemBase ID: 41454
Molecular Formular: C14H14N2O3
Molecular Mass: 258.27256
Monoisotopic Mass: 258.10044232
SMILES and InChIs

SMILES:
C(=O)(c1ccc(Oc2cc(c(cc2)N)N)cc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)Oc1ccc(c(c1)N)N
InChI:
InChI=1S/C14H14N2O3/c1-18-14(17)9-2-4-10(5-3-9)19-11-6-7-12(15)13(16)8-11/h2-8H,15-16H2,1H3
InChIKey:
JVUMYACJZGHRAH-UHFFFAOYSA-N

Cite this record

CBID:41454 http://www.chembase.cn/molecule-41454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(3,4-diaminophenoxy)benzoate
IUPAC Traditional name
methyl 4-(3,4-diaminophenoxy)benzoate
Synonyms
Methyl 4-(3,4-diaminophenoxy)benzenecarboxylate
CAS Number
24002-80-0
MDL Number
MFCD03425779
PubChem SID
162046217
PubChem CID
2763966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8029861  LogD (pH = 7.4) 1.8189507 
Log P 1.8191581  Molar Refractivity 73.7249 cm3
Polarizability 27.357107 Å3 Polar Surface Area 87.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 95 °C expand Show data source
92-95°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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