4-(piperidin-1-yl)aniline

• ChemBase ID: 47763
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2ccc(N)cc2)CCCCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C11H16N2/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9,12H2
• InChIKey: TVOSOIXYPHKEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)aniline
• IUPAC Traditional name: 4-(piperidin-1-yl)aniline
• Synonyms: 4-(1-Piperidinyl)aniline; 4-(1-Piperidinyl)aniline; 1-(4-Aminophenyl)piperidine; 4-(Piperidin-1-yl)aniline; 4-piperidinoaniline; 4-(1-Piperidino)aniline; 4-(1-Piperidinyl)-benzemamine; N-(4-Aminophenyl)piperidine; 4-(1-哌啶基)苯胺; N-(4-氨基苯基)哌啶

Database IDs

• CAS Number: 2359-60-6
• MDL Number: MFCD00051688
• Beilstein Number: 139525
• PubChem SID: 162052526; 24879568
• PubChem CID: 413501

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.36075887
• LogD (pH = 7.4): 1.8664749
• Log P: 2.1027298
• Molar Refractivity: 57.329 cm^3
• Polarizability: 21.103355 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 26-29 °C(lit.); 26-29°C
• Boiling Point: 140-142°C/1mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5937; n20/D 1.5937(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - 556629

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Amino acid arylamides1
• Selective interleukin-2 inducible T-cell inhibitors2
• Antimalarial drugs3
• Aglycoristocetin derivatives for anti-influenza virus activity4
• IRAK-4 inhibitors5
• 9-Aminoacridines with antiprion activity6