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107128-00-7 molecular structure
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1-(diphenylmethyl)azetidine

ChemBase ID: 139937
Molecular Formular: C16H17N
Molecular Mass: 223.31288
Monoisotopic Mass: 223.13609955
SMILES and InChIs

SMILES:
c1ccc(cc1)C(c1ccccc1)N1CCC1
Canonical SMILES:
C1CN(C1)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H17N/c1-3-8-14(9-4-1)16(17-12-7-13-17)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2
InChIKey:
AZHWVHNIAGJINK-UHFFFAOYSA-N

Cite this record

CBID:139937 http://www.chembase.cn/molecule-139937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(diphenylmethyl)azetidine
IUPAC Traditional name
1-(diphenylmethyl)azetidine
Synonyms
1-(Diphenylmethyl)azetidine
1-(Diphenylmethyl)azetidine
N-(Diphenylmethyl)azetidine
1-Benzhydrylazetidine
1-二苯甲基氮杂环丁烷
CAS Number
107128-00-7
MDL Number
MFCD00192107
PubChem SID
24865351
162234183
PubChem CID
2802895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2802895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6106916  LogD (pH = 7.4) 2.334541 
Log P 3.5873175  Molar Refractivity 71.7799 cm3
Polarizability 28.184937 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-112 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H17N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 406031 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - B194850 external link
Azetidine derivatives as antiarrhythmic agents.

REFERENCES

REFERENCES

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  • • Frigola, J., et al.: J. Med. Chem., 36, 801 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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