Home > Compound List > Compound details
100827-77-8 molecular structure
click picture or here to close

methyl 3-[5-amino-4-(2-chlorobenzoyl)thiophen-2-yl]propanoate

ChemBase ID: 159928
Molecular Formular: C15H14ClNO3S
Molecular Mass: 323.79456
Monoisotopic Mass: 323.03829199
SMILES and InChIs

SMILES:
c1(sc(c(c1)C(=O)c1ccccc1Cl)N)CCC(=O)OC
Canonical SMILES:
COC(=O)CCc1sc(c(c1)C(=O)c1ccccc1Cl)N
InChI:
InChI=1S/C15H14ClNO3S/c1-20-13(18)7-6-9-8-11(15(17)21-9)14(19)10-4-2-3-5-12(10)16/h2-5,8H,6-7,17H2,1H3
InChIKey:
LZTUUSFBUKOHGQ-UHFFFAOYSA-N

Cite this record

CBID:159928 http://www.chembase.cn/molecule-159928.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[5-amino-4-(2-chlorobenzoyl)thiophen-2-yl]propanoate
IUPAC Traditional name
methyl 3-[5-amino-4-(2-chlorobenzoyl)thiophen-2-yl]propanoate
Synonyms
5-Amino-4-(2-chlorobenzoyl)-2-thiophenepropanoic Acid Methyl Ester
2-Amino-3-(2-chlorobenzoyl)-5-(2-carbomethoxyethyl)thiophene
CAS Number
100827-77-8
PubChem SID
162254063
PubChem CID
13670764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A603455 external link Add to cart
PubChem 13670764 external link
Data Source Data ID Price
TRC
A603455 external link Add to cart Please log in.
Data Source Data ID
PubChem 13670764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.898975  H Acceptors
H Donor LogD (pH = 5.5) 4.164806 
LogD (pH = 7.4) 4.164806  Log P 4.164806 
Molar Refractivity 83.0202 cm3 Polarizability 31.842737 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A603455 external link
Intermediate in the preparation of platelet-activating factor (PAF) antagonists

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bechtel, W.D., et al.: J. Pharm. Sci., 74, 1265 (1985)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle