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3363-56-2 molecular structure
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2,5,6-trimethyl-1H-1,3-benzodiazole

ChemBase ID: 87528
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
[nH]1c2cc(c(cc2nc1C)C)C
Canonical SMILES:
Cc1[nH]c2c(n1)cc(c(c2)C)C
InChI:
InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)
InChIKey:
AFNRMRFWCAJQGP-UHFFFAOYSA-N

Cite this record

CBID:87528 http://www.chembase.cn/molecule-87528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5,6-trimethyl-1H-1,3-benzodiazole
IUPAC Traditional name
2,5,6-trimethyl-1H-1,3-benzodiazole
Synonyms
2,5,6-Trimethylbenzimidazole
2,5,6-Trimethylbenzimidazole 98%
2,5,6-三甲基苯并咪唑
CAS Number
3363-56-2
EC Number
222-130-9
MDL Number
MFCD00005600
PubChem SID
162074568
24900451
PubChem CID
76891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.17542  H Acceptors
H Donor LogD (pH = 5.5) 1.2513721 
LogD (pH = 7.4) 2.2811472  Log P 2.4094114 
Molar Refractivity 49.4916 cm3 Polarizability 19.991238 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239-240 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C10H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T74004 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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