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2-Phenylazepane

2-Phenylazepane structure

CAS No:
3466-82-8
Formula:
C12H17N
Chemical Name:
2-Phenylazepane
Synonyms:
1H-Azepine,hexahydro-2-phenyl-;Hexamethylenimine,2-phenyl-;Hexahydro-2-phenyl-1H-azepine;2-Phenylperhydroazepine;2-Phenylhexahydroazepine;2-Phenylazepane
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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2-Phenylazepane Basic Attributes

Molecular Weight：

175.27000

Exact Mass：

175.27

DSSTox ID：

DTXSID70403201

HScode：

2933990090

Characteristics

PSA：

12.03000

XLogP3：

3.22010

Density：

0.95g/cm3

Boiling Point：

276-278 °C @ Press: 753 Torr

Flash Point：

123.3ºC

Safety Information

Marks：

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

2-Phenylazepane Use and Manufacturing

2-Phenylazepane 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.

Computed Properties

Molecular Weight:175.27
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:175.136099547
Monoisotopic Mass:175.136099547
Topological Polar Surface Area:12
Heavy Atom Count:13
Complexity:138
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes