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54980-96-0 molecular structure
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2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetic acid

ChemBase ID: 11003
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
n1(c(nc2c1cccc2)CC)CC(=O)O
Canonical SMILES:
CCc1nc2c(n1CC(=O)O)cccc2
InChI:
InChI=1S/C11H12N2O2/c1-2-10-12-8-5-3-4-6-9(8)13(10)7-11(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKey:
AIOOJAWBQBWGRB-UHFFFAOYSA-N

Cite this record

CBID:11003 http://www.chembase.cn/molecule-11003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetic acid
IUPAC Traditional name
(2-ethyl-1,3-benzodiazol-1-yl)acetic acid
Synonyms
(2-ethyl-1H-benzimidazol-1-yl)acetic acid
1-Carboxymethyl-2-ethylbenzimidazole
(2-Ethyl-benzoimidazol-1-yl)-acetic acid
CAS Number
54980-96-0
MDL Number
MFCD01022060
PubChem SID
160974310
PubChem CID
594601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1318345  H Acceptors
H Donor LogD (pH = 5.5) 0.24233223 
LogD (pH = 7.4) -0.9422412  Log P 0.31172666 
Molar Refractivity 55.0174 cm3 Polarizability 22.435656 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232 - 234°C expand Show data source
Partition Coefficient
1.99 expand Show data source
Hydrophobicity(logP)
1.761 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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