Home > Compound List > Compound details
146381-88-6 molecular structure
click picture or here to close

methyl 3-(2-chloroacetamido)thiophene-2-carboxylate

ChemBase ID: 27090
Molecular Formular: C8H8ClNO3S
Molecular Mass: 233.67202
Monoisotopic Mass: 232.9913418
SMILES and InChIs

SMILES:
c1(c(NC(=O)CCl)ccs1)C(=O)OC
Canonical SMILES:
ClCC(=O)Nc1ccsc1C(=O)OC
InChI:
InChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
InChIKey:
UQIQUQQCIXVKLY-UHFFFAOYSA-N

Cite this record

CBID:27090 http://www.chembase.cn/molecule-27090.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
Synonyms
Methyl 3-[(chloroacetyl)amino]thiophene-2-carboxylate
methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate
CAS Number
146381-88-6
MDL Number
MFCD00120696
PubChem SID
160990397
PubChem CID
736568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.37085  H Acceptors
H Donor LogD (pH = 5.5) 2.3146577 
LogD (pH = 7.4) 2.3146143  Log P 2.3146584 
Molar Refractivity 54.5894 cm3 Polarizability 20.336613 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.946 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

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