CAS 27913-99-1|4-(4-methylpiperazino)benzaldehyde|4-(4-methylpiperazin-1-yl)benzaldehyde|4-(4-methylpiperazin-1-yl)benzaldehyde|4-(4-Methylpiperazino)benzenecarbaldehyde|4-(4-Methylpiperazin-1-yl)be...

General Information

Structure

Molecular Formula

C₁₂H₁₆N₂O

Molecular Mass

204.26824

Exact Mass

204.12626314

Charge

InChI

InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3

InChIKey

PFODEVGLOVUVHS-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc(cc1)N1CCN(CC1)C

Isomeric Smiles

N1(c2ccc(C=O)cc2)CCN(CC1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.057438295

LogD (pH = 7.4)

1.4719993

Log P

1.6409116

Molar Refractivity

63.1207

Polarizability

23.368338

Polar Surface Area

23.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(4-methylpiperazin-1-yl)benzaldehyde

Synonyms

4-(4-methylpiperazino)benzaldehyde4-(4-Methylpiperazino)benzenecarbaldehyde4-(4-Methylpiperazin-1-yl)benzaldehyde

IUPAC Traditional name

4-(4-methylpiperazin-1-yl)benzaldehyde

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

Irritant/Store under Nitrogen

false

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Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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Molecule

ID:41156