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3466-82-8 molecular structure
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2-phenylazepane

ChemBase ID: 176512
Molecular Formular: C12H17N
Molecular Mass: 175.27008
Monoisotopic Mass: 175.13609955
SMILES and InChIs

SMILES:
C1CCC(NCC1)c1ccccc1
Canonical SMILES:
C1CCNC(CC1)c1ccccc1
InChI:
InChI=1S/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKey:
QFRVVKIFIHGQCH-UHFFFAOYSA-N

Cite this record

CBID:176512 http://www.chembase.cn/molecule-176512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylazepane
IUPAC Traditional name
2-phenylazepane
Synonyms
Hexahydro-2-phenyl-1H-azepine
2-Phenyl-hexamethylenimine
2-Phenylhexahydroazepine
2-Phenylperhydroazepine
2-Phenylazepane
CAS Number
3466-82-8
MDL Number
MFCD02663698
PubChem SID
164232422
PubChem CID
4428838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4428838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.33460137  LogD (pH = 7.4) 0.33889577 
Log P 2.8862965  Molar Refractivity 55.7192 cm3
Polarizability 22.237682 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.052 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P319450 external link
Can be used in the preparation of pyrrolylphenylsulfonates as dopamine D3 antagonists as well as in the preparation of substituted amidothiophene derivatives for use as 11-β-HSD1 inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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