2-(2-Bromobutanoyl)-1,2,3,4-tetrahydroisoquinoline|2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one|2-bromo-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

General Information

Structure

Molecular Formula

C₁₃H₁₆BrNO

Molecular Mass

282.17624

Exact Mass

281.04152614

Charge

InChI

InChI=1S/C13H16BrNO/c1-2-12(14)13(16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6,12H,2,7-9H2,1H3

InChIKey

LEMCOILBVNEORA-UHFFFAOYSA-N

Canonic Smiles

CCC(C(=O)N1CCc2c(C1)cccc2)Br

Isomeric Smiles

N1(C(=O)C(Br)CC)Cc2c(CC1)cccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.995551

LogD (pH = 7.4)

2.995551

Log P

2.995551

Molar Refractivity

68.9361

Polarizability

26.346817

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

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

IUPAC name

2-bromo-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

IUPAC Traditional name

2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

Names and Identifiers

Registration numbers

MDL Number

MFCD12027340

PubChem SID

160998984

PubChem CID

25219755

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

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

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:35677