Home > Compound List > Compound details
54023-06-2 molecular structure
click picture or here to close

methyl 5-(3-aminophenyl)furan-2-carboxylate

ChemBase ID: 142151
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
COC(=O)c1ccc(o1)c1cccc(c1)N
Canonical SMILES:
COC(=O)c1ccc(o1)c1cccc(c1)N
InChI:
InChI=1S/C12H11NO3/c1-15-12(14)11-6-5-10(16-11)8-3-2-4-9(13)7-8/h2-7H,13H2,1H3
InChIKey:
IZIZPLREWPTKFV-UHFFFAOYSA-N

Cite this record

CBID:142151 http://www.chembase.cn/molecule-142151.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(3-aminophenyl)furan-2-carboxylate
IUPAC Traditional name
methyl 5-(3-aminophenyl)furan-2-carboxylate
Synonyms
5-(3-Aminophenyl)furan-2-carboxylic acid methyl ester
Methyl 5-(3-aminophenyl)furan-2-carboxylate
5-(3-氨基苯基)呋喃-2-羧酸甲酯
5-(3-氨苯基)呋喃-2-甲酸甲酯
CAS Number
54023-06-2
MDL Number
MFCD06739568
PubChem SID
162236381
24883583
PubChem CID
7148520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
648450 external link Add to cart Please log in.
Data Source Data ID
PubChem 7148520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.771233  LogD (pH = 7.4) 1.7752188 
Log P 1.77527  Molar Refractivity 60.1883 cm3
Polarizability 23.711632 Å3 Polar Surface Area 65.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-106 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 648450 external link
Packaging
1, 5 g in glass bottle

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