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1215599-01-1 molecular structure
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4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}benzoic acid

ChemBase ID: 163631
Molecular Formular: C33H24N4O2
Molecular Mass: 508.56926
Monoisotopic Mass: 508.18992603
SMILES and InChIs

SMILES:
c1cc(c(cc1)c1ccc(cc1)C(=O)O)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
OC(=O)c1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C33H24N4O2/c38-32(39)25-22-20-24(21-23-25)29-18-10-11-19-30(29)31-34-35-36-37(31)33(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23H,(H,38,39)
InChIKey:
KMNBFNNIDHFOLG-UHFFFAOYSA-N

Cite this record

CBID:163631 http://www.chembase.cn/molecule-163631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}benzoic acid
IUPAC Traditional name
4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}benzoic acid
Synonyms
2’-(1-Triphenylmethyltetrazole-5-yl)-biphenyl-4-carboxylic Acid
5-[4'-Carboxy-(1,1'-biphenyl)-2-yl]-1-triphenylmethyltetrazole
CAS Number
1215599-01-1
PubChem SID
162257766
PubChem CID
57370104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C177810 external link Add to cart
PubChem 57370104 external link
Data Source Data ID Price
TRC
C177810 external link Add to cart Please log in.
Data Source Data ID
PubChem 57370104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.035311  H Acceptors
H Donor LogD (pH = 5.5) 6.3636327 
LogD (pH = 7.4) 4.700777  Log P 7.8392453 
Molar Refractivity 176.0788 cm3 Polarizability 59.549873 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Dimethylformamide expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C177810 external link
Intermediate in the preparation of Losartan impurity J.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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