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10351-76-5 molecular structure
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6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

ChemBase ID: 296092
Molecular Formular: C9H9ClN2O2
Molecular Mass: 212.63296
Monoisotopic Mass: 212.03525522
SMILES and InChIs

SMILES:
Cc1cc2c(cc1C(=O)O)nc[nH]2.Cl
Canonical SMILES:
OC(=O)c1cc2nc[nH]c2cc1C.Cl
InChI:
InChI=1S/C9H8N2O2.ClH/c1-5-2-7-8(11-4-10-7)3-6(5)9(12)13;/h2-4H,1H3,(H,10,11)(H,12,13);1H
InChIKey:
QCJPDBNTTAJIRH-UHFFFAOYSA-N

Cite this record

CBID:296092 http://www.chembase.cn/molecule-296092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
IUPAC Traditional name
6-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
Synonyms
6-Methylbenzimidazole-5-carboxylic acid hydrochloride
6-甲基苯并咪唑-5-甲酸盐酸盐
CAS Number
10351-76-5
MDL Number
MFCD09909565
PubChem SID
180681623
PubChem CID
45925698

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 45925698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9838092  H Acceptors
H Donor LogD (pH = 5.5) 0.19604121 
LogD (pH = 7.4) -0.8668354  Log P 0.2631044 
Molar Refractivity 47.2659 cm3 Polarizability 18.73306 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
315°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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