CAS 33681-23-1|2-Chloro-1-(2,6-dimethyl-piperidin-1-yl)-ethanone|2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one|2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethanone|1-(chloroacetyl)-2,6-dimethylpiper...

General Information

Structure

Molecular Formula

C₉H₁₆ClNO

Molecular Mass

189.68244

Exact Mass

189.09204182

Charge

InChI

InChI=1S/C9H16ClNO/c1-7-4-3-5-8(2)11(7)9(12)6-10/h7-8H,3-6H2,1-2H3

InChIKey

ALKATUXKHCBMPD-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)N1C(C)CCCC1C

Isomeric Smiles

N1(C(=O)CCl)C(CCCC1C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6379238

LogD (pH = 7.4)

1.6379238

Log P

1.6379238

Molar Refractivity

49.9921

Polarizability

19.627949

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethanone

IUPAC name

2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one

Synonyms

2-Chloro-1-(2,6-dimethyl-piperidin-1-yl)-ethanone1-(chloroacetyl)-2,6-dimethylpiperidine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:31029