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147330-32-3 molecular structure
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5-(2-phenylphenyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 162130
Molecular Formular: C13H10N4
Molecular Mass: 222.2453
Monoisotopic Mass: 222.09054634
SMILES and InChIs

SMILES:
c1(ccccc1c1nnn[nH]1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1ccccc1c1[nH]nnn1
InChI:
InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
InChIKey:
HLAYLOOJBAJIRU-UHFFFAOYSA-N

Cite this record

CBID:162130 http://www.chembase.cn/molecule-162130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-phenylphenyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-biphenyl-2-yl-1H-tetrazole
Synonyms
5-[1,1'-Biphenyl]-2-yl-1H-tetrazole
L 809022
5-[1,1'-Biphenyl]-2-yl-2H-tetrazole
CAS Number
147330-32-3
PubChem SID
162256265
PubChem CID
15207492

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B398200 external link Add to cart
PubChem 15207492 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15207492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.232619  H Acceptors
H Donor LogD (pH = 5.5) 1.7729198 
LogD (pH = 7.4) 1.3009095  Log P 2.9010313 
Molar Refractivity 78.5564 cm3 Polarizability 26.679134 Å3
Polar Surface Area 54.46 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 - B398200 external link
An Irbesartan impurity.

REFERENCES

REFERENCES

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  • • Huskey, S, et al.: Drug Metab. Dispos., 22, 651 (1994)
  • • Herr, R., et al.: Bioorg. Med. Chem., 10, 3379 (1994)
  • • Berellini, G., et al.: J. Med. Chem., 48, 4389 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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