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104-98-3 molecular structure
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3-(1H-imidazol-4-yl)prop-2-enoic acid

ChemBase ID: 798486
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
C(=O)(O)C=Cc1nc[nH]c1
Canonical SMILES:
OC(=O)C=Cc1c[nH]cn1
InChI:
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
InChIKey:
LOIYMIARKYCTBW-UHFFFAOYSA-N

Cite this record

CBID:798486 http://www.chembase.cn/molecule-798486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-4-yl)prop-2-enoic acid
IUPAC Traditional name
urocanic acid
Synonyms
3-(4-imidazolyl)acrylic acid
CAS Number
104-98-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11362 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11362 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.045644  H Acceptors
H Donor LogD (pH = 5.5) -1.0492691 
LogD (pH = 7.4) -2.2191617  Log P -0.9768109 
Molar Refractivity 35.5676 cm3 Polarizability 13.067313 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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