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24647-62-9 molecular structure
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3-(2-methyl-1H-imidazol-1-yl)propanoic acid

ChemBase ID: 15157
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1(c(ncc1)C)CCC(=O)O
Canonical SMILES:
Cc1nccn1CCC(=O)O
InChI:
InChI=1S/C7H10N2O2/c1-6-8-3-5-9(6)4-2-7(10)11/h3,5H,2,4H2,1H3,(H,10,11)
InChIKey:
UVICIJVLATWAES-UHFFFAOYSA-N

Cite this record

CBID:15157 http://www.chembase.cn/molecule-15157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
IUPAC Traditional name
3-(2-methylimidazol-1-yl)propanoic acid
Synonyms
3-(2-Methyl-imidazol-1-yl)-propionic acid
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
2-Methylimidazole-1-propionic acid
3-(2-Methyl-1H-imidazol-1-yl)propanoic acid hydrochloride
2-甲基咪唑-1-丙酸
CAS Number
24647-62-9
MDL Number
MFCD00234356
MFCD05884965
PubChem SID
160978464
PubChem CID
654387

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.21788  H Acceptors
H Donor LogD (pH = 5.5) -1.3724525 
LogD (pH = 7.4) -1.7033216  Log P -1.394731 
Molar Refractivity 39.1342 cm3 Polarizability 14.997193 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
1.051 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% 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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