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884330-12-5 molecular structure
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1-{[4-(2-carboxyphenyl)phenyl]methyl}-4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylic acid

ChemBase ID: 166392
Molecular Formular: C26H24N2O4
Molecular Mass: 428.47976
Monoisotopic Mass: 428.17360726
SMILES and InChIs

SMILES:
c1(cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC)C(=O)O
Canonical SMILES:
CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)C(=O)O
InChI:
InChI=1S/C26H24N2O4/c1-3-6-23-27-24-16(2)13-19(25(29)30)14-22(24)28(23)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)26(31)32/h4-5,7-14H,3,6,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKey:
XVWHGXBWUBIPAA-UHFFFAOYSA-N

Cite this record

CBID:166392 http://www.chembase.cn/molecule-166392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(2-carboxyphenyl)phenyl]methyl}-4-methyl-2-propyl-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
3-{[4-(2-carboxyphenyl)phenyl]methyl}-7-methyl-2-propyl-1,3-benzodiazole-5-carboxylic acid
Synonyms
1-[(2'-Carboxy[1,1'-biphenyl]-4-yl)methyl]-4-methyl-2-propyl-1H-benzimidazole-6-carboxylic Acid
Telmisartan Diacid Impurity
6-Des(1-methyl-2-benzimidazolyl)-6-carboxy Telmisartan
CAS Number
884330-12-5
PubChem SID
162260525
PubChem CID
56605215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291020 external link Add to cart
PubChem 56605215 external link
Data Source Data ID Price
TRC
D291020 external link Add to cart Please log in.
Data Source Data ID
PubChem 56605215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.094879  H Acceptors
H Donor LogD (pH = 5.5) 2.5936074 
LogD (pH = 7.4) 0.12370203  Log P 4.4158506 
Molar Refractivity 122.8362 cm3 Polarizability 48.827324 Å3
Polar Surface Area 92.42 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 - D291020 external link
An impurity of Telmisartan (T017000).

REFERENCES

REFERENCES

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  • • Yu, W. et al.: Youji Huaxue, 26, 318 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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