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1185304-18-0 molecular structure
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5-methyl-1H-1,3-benzodiazole-2-carbaldehyde hydrochloride

ChemBase ID: 18050
Molecular Formular: C9H9ClN2O
Molecular Mass: 196.63356
Monoisotopic Mass: 196.0403406
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)C)C=O.Cl
Canonical SMILES:
O=Cc1nc2c([nH]1)ccc(c2)C.Cl
InChI:
InChI=1S/C9H8N2O.ClH/c1-6-2-3-7-8(4-6)11-9(5-12)10-7;/h2-5H,1H3,(H,10,11);1H
InChIKey:
UXMGUQOZKBIBOF-UHFFFAOYSA-N

Cite this record

CBID:18050 http://www.chembase.cn/molecule-18050.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 hydrochloride
IUPAC Traditional name
5-methyl-1H-1,3-benzodiazole-2-carbaldehyde hydrochloride
Synonyms
5-Methyl-1H-benzoimidazole-2-carbaldehyde hydrochloride
CAS Number
1185304-18-0
MDL Number
MFCD08741494
PubChem SID
160981357
PubChem CID
45075173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45075173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.453805  H Acceptors
H Donor LogD (pH = 5.5) 2.1449811 
LogD (pH = 7.4) 2.148231  Log P 2.1516654 
Molar Refractivity 46.0577 cm3 Polarizability 18.323164 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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