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1346598-85-3 molecular structure
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2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-13C3)propanedioic acid

ChemBase ID: 166685
Molecular Formular: C19H20N2O6
Molecular Mass: 375.34986451
Monoisotopic Mass: 375.14220088
SMILES and InChIs

SMILES:
c1c(ccc(c1)Cn1c(cnc1CCCC)C=[13C]([13C](=O)O)[13C](=O)O)C(=O)O
Canonical SMILES:
CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)C=[13C]([13C](=O)O)[13C](=O)O
InChI:
InChI=1S/C19H20N2O6/c1-2-3-4-16-20-10-14(9-15(18(24)25)19(26)27)21(16)11-12-5-7-13(8-6-12)17(22)23/h5-10H,2-4,11H2,1H3,(H,22,23)(H,24,25)(H,26,27)/i15+1,18+1,19+1
InChIKey:
IGNRJIWLJYGTJZ-QAJMAZIPSA-N

Cite this record

CBID:166685 http://www.chembase.cn/molecule-166685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-13C3)propanedioic acid
IUPAC Traditional name
2-({2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl}methylidene)(1,2,3-13C3)propanedioic acid
Synonyms
2-[[2-Butyl-1-[[4-(carboxyphenyl)]methyl]-1H-imidazol-5-yl]methylene]propanedioic Acid-13C3
4-[[2-Butyl-5-(2,2-dicarboxyvinyl)-1H-imidazol-1yl)methylbenzoic Acid-13C3
Des[2-(2-thienylmethyl)] Eprosartan-2-carboxylic Acid-13C3
CAS Number
1346598-85-3
PubChem SID
162260818
PubChem CID
71315825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297472 external link Add to cart
PubChem 71315825 external link
Data Source Data ID Price
TRC
D297472 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6118703  H Acceptors
H Donor LogD (pH = 5.5) -1.5479597 
LogD (pH = 7.4) -5.383906  Log P 1.5510782 
Molar Refractivity 97.0016 cm3 Polarizability 36.431553 Å3
Polar Surface Area 129.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297472 external link
Labelled Eprosartan (E590100) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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