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94985-26-9 molecular structure
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1-benzylazetidine-3-carbonitrile

ChemBase ID: 293661
Molecular Formular: C11H12N2
Molecular Mass: 172.22638
Monoisotopic Mass: 172.10004839
SMILES and InChIs

SMILES:
N#CC1CN(Cc2ccccc2)C1
Canonical SMILES:
N#CC1CN(C1)Cc1ccccc1
InChI:
InChI=1S/C11H12N2/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10/h1-5,11H,7-9H2
InChIKey:
JWARBUNVUNGRQE-UHFFFAOYSA-N

Cite this record

CBID:293661 http://www.chembase.cn/molecule-293661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylazetidine-3-carbonitrile
IUPAC Traditional name
1-benzylazetidine-3-carbonitrile
Synonyms
N-Benzyl-3-cyanoazetidine
CAS Number
94985-26-9
MDL Number
MFCD11044611
PubChem SID
180679192
PubChem CID
19814762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD35496 Please log in.
Data Source Data ID
PubChem 19814762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1494217  LogD (pH = 7.4) 1.4624895 
Log P 1.4683797  Molar Refractivity 52.4519 cm3
Polarizability 20.188208 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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