CAS 50492-22-3|CAS 105416-56-6|azepan-4-one hydrochloride|azepan-4-one hydrochloride|4-Perhydroazepinone hydrochloride|Perhydroazepin-4-one hydrochloride|Azepan-4-one hydrochloride|Hexahydro-4H-azep...

General Information

Structure

Molecular Formula

C₆H₁₂ClNO

Molecular Mass

149.61858

Exact Mass

149.06074169

Charge

InChI

InChI=1S/C6H11NO.ClH/c8-6-2-1-4-7-5-3-6;/h7H,1-5H2;1H

InChIKey

WFTRLIZPJMFJER-UHFFFAOYSA-N

Canonic Smiles

O=C1CCNCCC1.Cl

Isomeric Smiles

N1CCC(=O)CCC1.Cl

Calculated Properties

JChem

Acid pKa

18.190212

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8405573

LogD (pH = 7.4)

-1.2367609

Log P

0.07874606

Molar Refractivity

31.9238

Polarizability

12.650581

Polar Surface Area

29.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

azepan-4-one hydrochloride

IUPAC Traditional name

azepan-4-one hydrochloride

Synonyms

4-Perhydroazepinone hydrochloridePerhydroazepin-4-one hydrochlorideAzepan-4-one hydrochlorideHexahydro-4H-azepin-4-one hydrochloride4-Azepanone hydrochlorideHexahydro-4-azepinone hydrochloride4-Oxohomopiperidine hydrochloride4-perhydroazepinone hydrochloride azepane-4-one hydrochloride hexahydro-azepin-4-one; hydrochloride

Names and Identifiers

Registration numbers

CAS Number

50492-22-3105416-56-6

MDL Number

MFCD02183487

PubChem CID

22021728

PubChem SID

162033185

Registration numbers

Properties