CAS 10579-67-6|3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one|3-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one|2-(3-Chloropropanoyl)-1,2,3,4-tetrahydroisoquinoline

General Information

Structure

Molecular Formula

C₁₂H₁₄ClNO

Molecular Mass

223.69866

Exact Mass

223.07639175

Charge

InChI

InChI=1S/C12H14ClNO/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2

InChIKey

GTULEGORBUAEBJ-UHFFFAOYSA-N

Canonic Smiles

ClCCC(=O)N1CCc2c(C1)cccc2

Isomeric Smiles

N1(C(=O)CCCl)Cc2c(CC1)cccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9557819

LogD (pH = 7.4)

1.9557819

Log P

1.9557819

Molar Refractivity

61.6341

Polarizability

23.669281

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 name

3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

IUPAC Traditional name

3-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Synonyms

2-(3-Chloropropanoyl)-1,2,3,4-tetrahydroisoquinoline

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• MDL Number

• CAS Number

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:60560