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915923-77-2 molecular structure
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4-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole

ChemBase ID: 24733
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
n1c([nH]c2c1c(ccc2)C)C1NCCC1
Canonical SMILES:
Cc1cccc2c1nc([nH]2)C1CCCN1
InChI:
InChI=1S/C12H15N3/c1-8-4-2-5-9-11(8)15-12(14-9)10-6-3-7-13-10/h2,4-5,10,13H,3,6-7H2,1H3,(H,14,15)
InChIKey:
KUFMTQOQTXECOQ-UHFFFAOYSA-N

Cite this record

CBID:24733 http://www.chembase.cn/molecule-24733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
4-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
Synonyms
4-Methyl-2-pyrrolidin-2-yl-1H-benzimidazole
CAS Number
915923-77-2
MDL Number
MFCD08691450
MFCD20502481
PubChem SID
160988040
PubChem CID
44827667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44827667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.920335  H Acceptors
H Donor LogD (pH = 5.5) -1.108406 
LogD (pH = 7.4) 0.16828784  Log P 2.0221944 
Molar Refractivity 59.871 cm3 Polarizability 24.622631 Å3
Polar Surface Area 40.71 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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