Home > Compound List > Compound details
300814-88-4 molecular structure
click picture or here to close

2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid

ChemBase ID: 31225
Molecular Formular: C9H8N2O2S2
Molecular Mass: 240.30202
Monoisotopic Mass: 240.00271951
SMILES and InChIs

SMILES:
c1(c(sc(n1)N)CC(=O)O)c1sccc1
Canonical SMILES:
OC(=O)Cc1sc(nc1c1cccs1)N
InChI:
InChI=1S/C9H8N2O2S2/c10-9-11-8(5-2-1-3-14-5)6(15-9)4-7(12)13/h1-3H,4H2,(H2,10,11)(H,12,13)
InChIKey:
DSGCQCIYLMWRBL-UHFFFAOYSA-N

Cite this record

CBID:31225 http://www.chembase.cn/molecule-31225.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
IUPAC Traditional name
[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
Synonyms
(2-Amino-4-thiophen-2-yl-thiazol-5-yl)-acetic acid
2-(2-amino-4-(thiophen-2-yl)thiazol-5-yl)acetic acid
CAS Number
300814-88-4
MDL Number
MFCD00562965
PubChem SID
160994532
PubChem CID
1572748

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5953426  H Acceptors
H Donor LogD (pH = 5.5) 0.9419073 
LogD (pH = 7.4) -0.802011  Log P 1.7377256 
Molar Refractivity 58.1859 cm3 Polarizability 23.105892 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.398 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