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4144-68-7 molecular structure
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2-(2H-1,2,3-benzotriazol-2-yl)acetic acid

ChemBase ID: 14126
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c12c(nn(n1)CC(=O)O)cccc2
Canonical SMILES:
OC(=O)Cn1nc2c(n1)cccc2
InChI:
InChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)
InChIKey:
DQVKBZMURLITOU-UHFFFAOYSA-N

Cite this record

CBID:14126 http://www.chembase.cn/molecule-14126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,2,3-benzotriazol-2-yl)acetic acid
IUPAC Traditional name
1,2,3-benzotriazol-2-ylacetic acid
Synonyms
2H-1,2,3-benzotriazol-2-ylacetic acid
2H-1,2,3-Benzotriazol-2-ylacetic acid
2-Carboxymethyl-2H-benzotriazole
CAS Number
4144-68-7
MDL Number
MFCD01812492
PubChem SID
160977433
PubChem CID
645549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 645549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.719538  H Acceptors
H Donor LogD (pH = 5.5) -0.8153953 
LogD (pH = 7.4) -2.332943  Log P 0.96456647 
Molar Refractivity 55.6808 cm3 Polarizability 17.96966 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00336 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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