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3157-27-5 molecular structure
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1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid

ChemBase ID: 12812
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1(n(cnc1)C(c1ccccc1)C)C(=O)O
Canonical SMILES:
OC(=O)c1cncn1C(c1ccccc1)C
InChI:
InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)
InChIKey:
RGYCCBLTSWHXIS-UHFFFAOYSA-N

Cite this record

CBID:12812 http://www.chembase.cn/molecule-12812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid
IUPAC Traditional name
3-(1-phenylethyl)imidazole-4-carboxylic acid
Synonyms
3-(1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid
CAS Number
3157-27-5
MDL Number
MFCD00816223
PubChem SID
160976119
PubChem CID
297427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 297427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.83669716  H Acceptors
H Donor LogD (pH = 5.5) 0.9638587 
LogD (pH = 7.4) 0.42381042  Log P 0.9775658 
Molar Refractivity 60.0746 cm3 Polarizability 22.676937 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
437°C expand Show data source
Density
1.21 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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