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25023-36-3 molecular structure
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2-(2-methyl-1H-imidazol-1-yl)acetic acid

ChemBase ID: 13635
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
c1nc(n(c1)CC(=O)O)C
Canonical SMILES:
Cc1nccn1CC(=O)O
InChI:
InChI=1S/C6H8N2O2/c1-5-7-2-3-8(5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey:
DKLNXONACKSAQI-UHFFFAOYSA-N

Cite this record

CBID:13635 http://www.chembase.cn/molecule-13635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-imidazol-1-yl)acetic acid
IUPAC Traditional name
(2-methylimidazol-1-yl)acetic acid
Synonyms
(2-methyl-1H-imidazol-1-yl)acetic acid hydrochloride
(2-methyl-1H-imidazol-1-yl)acetic acid
(2-Methyl-imidazol-1-yl)-acetic acid
2-(2-methyl-1H-imidazol-1-yl)acetic acid
CAS Number
25023-36-3
MDL Number
MFCD03250177
MFCD06801036
PubChem SID
160976942
PubChem CID
650088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7227356  H Acceptors
H Donor LogD (pH = 5.5) -1.6227088 
LogD (pH = 7.4) -1.9388857  Log P -1.6384641 
Molar Refractivity 34.4348 cm3 Polarizability 13.174284 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.131 expand Show data source
Hydrophobicity(logP)
-0.362 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
95+% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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