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133040-03-6 molecular structure
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methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate

ChemBase ID: 173436
Molecular Formular: C17H20N2O3
Molecular Mass: 300.3523
Monoisotopic Mass: 300.14739251
SMILES and InChIs

SMILES:
c1nc(n(c1C=O)Cc1ccc(cc1)C(=O)OC)CCCC
Canonical SMILES:
CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OC)C=O
InChI:
InChI=1S/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3
InChIKey:
FYHJBMSPUBQYOJ-UHFFFAOYSA-N

Cite this record

CBID:173436 http://www.chembase.cn/molecule-173436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate
IUPAC Traditional name
methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
Synonyms
4-[(2-Butyl-5-formylimidazol-1-yl)methyl]benzoic Acid Methyl Ester
Methyl 4-[[2-butyl-5-formyl-1H-imidazol-1-yl]methyl]benzoate
Methyl 4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate
CAS Number
133040-03-6
PubChem SID
164229346
PubChem CID
10334966

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M294424 external link Add to cart
PubChem 10334966 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10334966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8499744  LogD (pH = 7.4) 3.145651 
Log P 3.1516433  Molar Refractivity 85.2785 cm3
Polarizability 32.109364 Å3 Polar Surface Area 61.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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