Home > Compound List > Compound details
109025-99-2 molecular structure
click picture or here to close

methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate

ChemBase ID: 176465
Molecular Formular: C12H16N2O4
Molecular Mass: 252.26644
Monoisotopic Mass: 252.111007
SMILES and InChIs

SMILES:
c1cc(ccc1NCC(=O)OC)NCC(=O)OC
Canonical SMILES:
COC(=O)CNc1ccc(cc1)NCC(=O)OC
InChI:
InChI=1S/C12H16N2O4/c1-17-11(15)7-13-9-3-5-10(6-4-9)14-8-12(16)18-2/h3-6,13-14H,7-8H2,1-2H3
InChIKey:
RJHLVDGCAHCXSD-UHFFFAOYSA-N

Cite this record

CBID:176465 http://www.chembase.cn/molecule-176465.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate
IUPAC Traditional name
methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate
Synonyms
p-Phenylenediamine-N,N-diacetic Acid Dimethyl Ester
N,N'-1,4-Phenylenebis-glycine Dimethyl Ester
CAS Number
109025-99-2
PubChem SID
164232375
PubChem CID
71751576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P319770 external link Add to cart
PubChem 71751576 external link
Data Source Data ID Price
TRC
P319770 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.962236  H Acceptors
H Donor LogD (pH = 5.5) 0.15241145 
LogD (pH = 7.4) 0.16637582  Log P 0.1665568 
Molar Refractivity 68.153 cm3 Polarizability 25.24083 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle