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524674-38-2 molecular structure
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1-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole

ChemBase ID: 308809
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
c1(nc2c(n1C)cccc2)C1NCCC1
Canonical SMILES:
Cn1c(nc2c1cccc2)C1CCCN1
InChI:
InChI=1S/C12H15N3/c1-15-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10/h2-3,5,7,10,13H,4,6,8H2,1H3
InChIKey:
YIOLXYNYYMDFQD-UHFFFAOYSA-N

Cite this record

CBID:308809 http://www.chembase.cn/molecule-308809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
1-methyl-2-(pyrrolidin-2-yl)-1,3-benzodiazole
Synonyms
1-methyl-2-(2-pyrrolidinyl)-1H-benzimidazole
CAS Number
524674-38-2
MDL Number
MFCD05189299

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3916756  LogD (pH = 7.4) -0.10117276 
Log P 1.732449  Molar Refractivity 59.7265 cm3
Polarizability 24.619478 Å3 Polar Surface Area 29.85 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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