Home > Compound List > Compound details
51718-80-0 molecular structure
click picture or here to close

methyl 2-(1H-imidazol-4-yl)acetate hydrochloride

ChemBase ID: 806560
Molecular Formular: C6H9ClN2O2
Molecular Mass: 176.60086
Monoisotopic Mass: 176.03525522
SMILES and InChIs

SMILES:
Cl.O(C(=O)Cc1nc[nH]c1)C
Canonical SMILES:
COC(=O)Cc1c[nH]cn1.Cl
InChI:
InChI=1S/C6H8N2O2.ClH/c1-10-6(9)2-5-3-7-4-8-5;/h3-4H,2H2,1H3,(H,7,8);1H
InChIKey:
OGOVUFLIQYXZKW-UHFFFAOYSA-N

Cite this record

CBID:806560 http://www.chembase.cn/molecule-806560.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(1H-imidazol-4-yl)acetate hydrochloride
IUPAC Traditional name
methyl 2-(1H-imidazol-4-yl)acetate hydrochloride
Synonyms
METHYL 2-(1H-IMIDAZOL-4-YL)ACETATE HYDROCHLORIDE
CAS Number
51718-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24280 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24280 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.984266  H Acceptors
H Donor LogD (pH = 5.5) -0.68158096 
LogD (pH = 7.4) -0.010748681  Log P 0.024268463 
Molar Refractivity 34.7175 cm3 Polarizability 13.483641 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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