CAS 89260-46-8|3-(1H-pyrazol-3-yl)aniline|3-(3-Aminophenyl)-1H-pyrazole|3-(1H-pyrazol-3-yl)aniline|3-(1H-Pyrazol-3-yl)aniline|3-(2H-pyrazol-3-yl)aniline|3-(1H-pyrazol-5-yl)aniline|[3-(1H-Pyrazol-5-y...

General Information

Structure

Molecular Formula

C₉H₉N₃

Molecular Mass

159.18786

Exact Mass

159.0796473

Charge

InChI

InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)

InChIKey

SXPNWQIDNWGAEB-UHFFFAOYSA-N

Canonic Smiles

Nc1cccc(c1)c1n[nH]cc1

Isomeric Smiles

n1c(c2cc(ccc2)N)cc[nH]1

Calculated Properties

JChem

Acid pKa

14.813702

H Acceptors

H Donor

LogD (pH = 5.5)

1.0041146

LogD (pH = 7.4)

1.0155717

Log P

1.0157304

Molar Refractivity

49.4595

Polarizability

19.260986

Polar Surface Area

54.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3-(1H-Pyrazol-3-yl)aniline3-(3-Aminophenyl)-1H-pyrazole[3-(1H-Pyrazol-5-yl)phenyl]amine3-(1H-pyrazol-5-yl)aniline3-(1H-Pyrazol-5-yl)aniline3-(1H-pyrazol-3-yl)aniline

IUPAC Traditional name

3-(1H-pyrazol-3-yl)aniline 3-(2H-pyrazol-3-yl)aniline

IUPAC name

3-(1H-pyrazol-3-yl)aniline 3-(1H-pyrazol-5-yl)aniline

Names and Identifiers

Registration numbers

MDL Number

MFCD09055176MFCD00665959

CAS Number

89260-46-8

PubChem SID

162076516

PubChem CID

2735398

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Risk Statements

GHS Signal Word

Warning

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

MSDS Link

Download link

German water hazard class

Physical Property

Partition Coefficient

1.788

Melting Point

137 - 139°C

Hydrophobicity(logP)

1.282

Product Information

Purity

95+%

95%

Empirical Formula (Hill Notation)

C9H9N3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

CBR00402

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

3-(1H-Pyrazol-3-yl)aniline3-(3-Aminophenyl)-1H-pyrazole[3-(1H-Pyrazol-5-yl)phenyl]amine3-(1H-pyrazol-5-yl)aniline3-(1H-Pyrazol-5-yl)aniline3-(1H-pyrazol-3-yl)aniline

IUPAC Traditional name

3-(1H-pyrazol-3-yl)aniline 3-(2H-pyrazol-3-yl)aniline

IUPAC name

3-(1H-pyrazol-3-yl)aniline 3-(1H-pyrazol-5-yl)aniline

Registration numbers

MDL Number

MFCD09055176MFCD00665959

CAS Number

89260-46-8

PubChem SID

162076516

PubChem CID

2735398

Properties

Safety Information

Storage Warning

Irritant

Risk Statements

GHS Signal Word

Warning

European Hazard Symbols

Harmful (Xn)

GHS Hazard statements

H302

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

MSDS Link

Download link

German water hazard class

Physical Property

Partition Coefficient

1.788

Melting Point

137 - 139°C

Hydrophobicity(logP)

1.282

Product Information

Purity

95+%

95%

Empirical Formula (Hill Notation)

C9H9N3

Molecule Details

Sigma Aldrich

CBR00402

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:89653