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883541-93-3 molecular structure
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5-methyl-1H-1,3-benzodiazole-2-carbaldehyde

ChemBase ID: 807653
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c12[nH]c(nc1cc(cc2)C)C=O
Canonical SMILES:
O=Cc1nc2c([nH]1)ccc(c2)C
InChI:
InChI=1S/C9H8N2O/c1-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-5H,1H3,(H,10,11)
InChIKey:
MLUADZVRNSJOLM-UHFFFAOYSA-N

Cite this record

CBID:807653 http://www.chembase.cn/molecule-807653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-1,3-benzodiazole-2-carbaldehyde
6-methyl-1H-1,3-benzodiazole-2-carbaldehyde
IUPAC Traditional name
5-methyl-1H-1,3-benzodiazole-2-carbaldehyde
5-methyl-3H-1,3-benzodiazole-2-carbaldehyde
Synonyms
1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-METHYL-
6-METHYL-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE
CAS Number
883541-93-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.401061  H Acceptors
H Donor LogD (pH = 5.5) 2.14757 
LogD (pH = 7.4) 2.1478338  Log P 2.1516654 
Molar Refractivity 46.0577 cm3 Polarizability 18.323425 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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