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16230-87-8 molecular structure
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2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid

ChemBase ID: 37891
Molecular Formular: C6H7N3O4
Molecular Mass: 185.13748
Monoisotopic Mass: 185.04365572
SMILES and InChIs

SMILES:
c1(nc(n(c1)CC(=O)O)C)[N+](=O)[O-]
Canonical SMILES:
OC(=O)Cn1cc(nc1C)[N+](=O)[O-]
InChI:
InChI=1S/C6H7N3O4/c1-4-7-5(9(12)13)2-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey:
NLTLZGISRLBDJI-UHFFFAOYSA-N

Cite this record

CBID:37891 http://www.chembase.cn/molecule-37891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid
IUPAC Traditional name
(2-methyl-4-nitroimidazol-1-yl)acetic acid
Synonyms
(2-Methyl-4-nitro-1H-imidazol-1-yl)acetic acid
2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid
CAS Number
16230-87-8
MDL Number
MFCD01721818
PubChem SID
161001198
PubChem CID
204395

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7928083  H Acceptors
H Donor LogD (pH = 5.5) -2.2630994 
LogD (pH = 7.4) -3.2625067  Log P 0.21394162 
Molar Refractivity 41.0688 cm3 Polarizability 15.268396 Å3
Polar Surface Area 98.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244 - 246°C expand Show data source
Hydrophobicity(logP)
-0.485 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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