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14227-17-9 molecular structure
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2,4,6-trimethoxyaniline

ChemBase ID: 87868
Molecular Formular: C9H13NO3
Molecular Mass: 183.20442
Monoisotopic Mass: 183.08954328
SMILES and InChIs

SMILES:
Nc1c(cc(cc1OC)OC)OC
Canonical SMILES:
COc1cc(OC)c(c(c1)OC)N
InChI:
InChI=1S/C9H13NO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,10H2,1-3H3
InChIKey:
FNSAKXLEFPFZOM-UHFFFAOYSA-N

Cite this record

CBID:87868 http://www.chembase.cn/molecule-87868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trimethoxyaniline
IUPAC Traditional name
2,4,6-trimethoxyaniline
Synonyms
2,4,6-Trimethoxyaniline
CAS Number
14227-17-9
MDL Number
MFCD00017165
PubChem SID
162074908
PubChem CID
84271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5153978  LogD (pH = 7.4) 0.66894543 
Log P 0.6713061  Molar Refractivity 50.148 cm3
Polarizability 19.03961 Å3 Polar Surface Area 53.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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