Home > Compound List > Compound details
570-22-9 molecular structure
click picture or here to close

1H-imidazole-4,5-dicarboxylic acid

ChemBase ID: 108162
Molecular Formular: C5H4N2O4
Molecular Mass: 156.09626
Monoisotopic Mass: 156.01710662
SMILES and InChIs

SMILES:
OC(=O)c1c(nc[nH]1)C(=O)O
Canonical SMILES:
OC(=O)c1[nH]cnc1C(=O)O
InChI:
InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
InChIKey:
ZEVWQFWTGHFIDH-UHFFFAOYSA-N

Cite this record

CBID:108162 http://www.chembase.cn/molecule-108162.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-imidazole-4,5-dicarboxylic acid
IUPAC Traditional name
1H-imidazole-4,5-dicarboxylic acid
Synonyms
1H-imidazole-4,5-dicarboxylic acid
4,5-Imidazoledicarboxylic acid
4,5-IMIDAZOLEDICARBOXYLIC ACID
咪唑-4,5-二羧酸
CAS Number
570-22-9
EC Number
209-327-5
MDL Number
MFCD00005200
Beilstein Number
147774
PubChem SID
24880377
162094369
24854783
PubChem CID
68442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5453043  H Acceptors
H Donor LogD (pH = 5.5) -3.2870097 
LogD (pH = 7.4) -5.8812556  Log P -0.89193296 
Molar Refractivity 33.0307 cm3 Polarizability 12.147953 Å3
Polar Surface Area 103.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280°C expand Show data source
280-285 °C (dec.)(lit.) expand Show data source
ca 283°C dec. expand Show data source
Density
1.749 expand Show data source
RTECS
NI4760000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206292 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 246115 external link
Packaging
5, 25 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