4-(piperazin-1-yl)aniline

• ChemBase ID: 142502
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1cc(ccc1N)N1CCNCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
• InChIKey: VAVOYRCCWLRTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)aniline
• IUPAC Traditional name: 4-(piperazin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)piperazine; 1-(4-AMINOPHENYL)PIPERAZINE; 4-哌嗪基苯胺

Database IDs

• CAS Number: 67455-41-8
• MDL Number: MFCD01365906
• PubChem SID: 162236731; 24883998
• PubChem CID: 422925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8272436
• LogD (pH = 7.4): -0.8366402
• Log P: 0.7164354
• Molar Refractivity: 55.9424 cm^3
• Polarizability: 20.780043 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H15N3

DETAILS

Sigma Aldrich - 653888

Packaging
1 g in glass bottle