Home > Compound List > Compound details
82544-82-9 molecular structure
click picture or here to close

methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate

ChemBase ID: 113075
Molecular Formular: C9H8N4O2
Molecular Mass: 204.18542
Monoisotopic Mass: 204.06472552
SMILES and InChIs

SMILES:
c1(nn[nH]n1)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1nn[nH]n1
InChI:
InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-6(3-5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChIKey:
CBKWLHIPINYCIR-UHFFFAOYSA-N

Cite this record

CBID:113075 http://www.chembase.cn/molecule-113075.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate
IUPAC Traditional name
methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate
Synonyms
methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate
CAS Number
82544-82-9
MDL Number
MFCD09263261
PubChem SID
162097687
PubChem CID
23541002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23541002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.382248  H Acceptors
H Donor LogD (pH = 5.5) 2.002587 
LogD (pH = 7.4) 1.7106278  Log P 2.0080855 
Molar Refractivity 65.4455 cm3 Polarizability 20.115973 Å3
Polar Surface Area 80.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
230 - 232°C expand Show data source
Hydrophobicity(logP)
1.614 expand Show data source
Purity
>97% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle