1-(3-phenylprop-2-en-1-yl)piperazine

• ChemBase ID: 89428
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(C/C=C/c2ccccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2
• InChIKey: WGEIOMTZIIOUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylprop-2-en-1-yl)piperazine; 1-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-(3-phenylprop-2-en-1-yl)piperazine; 1-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: trans-1-Cinnamylpiperazine; 1-[3-Phenylprop-2-en-1-yl]piperazine; 1-(Cinnamyl)piperazine; 1-(3-Phenylallyl)piperazine 97%; Trans-1-cinnamylpiperazine; (E)-1-Phenyl-3-(1-piperazinyl)-1-propene; 1-cinnamylpiperazine; 反式-1-肉桂基哌嗪

Database IDs

• CAS Number: 87179-40-6; 18903-01-0
• EC Number: 242-652-0
• MDL Number: MFCD00063251
• Beilstein Number: 608984
• PubChem SID: 24865248; 162076308
• PubChem CID: 726896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1754086
• LogD (pH = 7.4): 0.15329596
• Log P: 1.9886299
• Molar Refractivity: 65.6747 cm^3
• Polarizability: 25.449787 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 38-40°C; 39-44 °C(lit.)
• Boiling Point: 129 °C/1 mmHg(lit.); 129°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.5765

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18N2

DETAILS

Sigma Aldrich - 404470

Packaging
10, 50 g in glass bottle