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462068-57-1 molecular structure
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2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetic acid

ChemBase ID: 14321
Molecular Formular: C9H8N4O2
Molecular Mass: 204.18542
Monoisotopic Mass: 204.06472552
SMILES and InChIs

SMILES:
c1(n2cnnn2)ccc(cc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)n1cnnn1
InChI:
InChI=1S/C9H8N4O2/c14-9(15)5-7-1-3-8(4-2-7)13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
InChIKey:
OGYBWZMCGUWWHS-UHFFFAOYSA-N

Cite this record

CBID:14321 http://www.chembase.cn/molecule-14321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetic acid
IUPAC Traditional name
[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetic acid
Synonyms
(4-Tetrazol-1-yl-phenyl)-acetic acid
[4-(1H-tetrazol-1-yl)phenyl]acetic acid
CAS Number
462068-57-1
MDL Number
MFCD02230863
PubChem SID
160977628
PubChem CID
841658

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7814138  H Acceptors
H Donor LogD (pH = 5.5) -1.0717349 
LogD (pH = 7.4) -2.6224031  Log P 0.6484184 
Molar Refractivity 54.3005 cm3 Polarizability 19.893764 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171 - 173°C expand Show data source
Hydrophobicity(logP)
0.354 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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