Home > Compound List > Compound details
98009-60-0 molecular structure
click picture or here to close

3-(1H-imidazol-1-yl)butanoic acid

ChemBase ID: 24959
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1(cncc1)C(CC(=O)O)C
Canonical SMILES:
OC(=O)CC(n1cncc1)C
InChI:
InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKey:
HLJDXGSNNOEKJD-UHFFFAOYSA-N

Cite this record

CBID:24959 http://www.chembase.cn/molecule-24959.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-1-yl)butanoic acid
IUPAC Traditional name
3-(imidazol-1-yl)butanoic acid
Synonyms
3-(1H-Imidazol-1-yl)butanoic acid hydrochloride
3-(1H-Imidazol-1-yl)butanoic acid
CAS Number
98009-60-0
MDL Number
MFCD00749150
MFCD11506416
PubChem SID
160988266
PubChem CID
3101198

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1663218  H Acceptors
H Donor LogD (pH = 5.5) -0.61262995 
LogD (pH = 7.4) -1.3234389  Log P -0.5741364 
Molar Refractivity 39.1123 cm3 Polarizability 15.070059 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
0.087 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
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds 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