Home > Compound List > Compound details
305381-67-3 molecular structure
click picture or here to close

1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid

ChemBase ID: 80742
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
n1nc2c(ccc(c2)C(=O)O)n1C
Canonical SMILES:
OC(=O)c1ccc2c(c1)nnn2C
InChI:
InChI=1S/C8H7N3O2/c1-11-7-3-2-5(8(12)13)4-6(7)9-10-11/h2-4H,1H3,(H,12,13)
InChIKey:
SGHWYTLJLHVIBQ-UHFFFAOYSA-N

Cite this record

CBID:80742 http://www.chembase.cn/molecule-80742.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid
IUPAC Traditional name
1-methyl-1,2,3-benzotriazole-5-carboxylic acid
Synonyms
1-Methyl-1H-benzotriazole-5-carboxylic acid
1-methyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CAS Number
305381-67-3
MDL Number
MFCD03086163
PubChem SID
162067862
PubChem CID
2776549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7651458  H Acceptors
H Donor LogD (pH = 5.5) -0.65336865 
LogD (pH = 7.4) -2.1955216  Log P 1.0825411 
Molar Refractivity 56.5303 cm3 Polarizability 17.873669 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
269 - 271°C expand Show data source
269-272°C expand Show data source
Hydrophobicity(logP)
1.056 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source
97% 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