1-(3-methoxyphenyl)piperazine

• ChemBase ID: 34682
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1(c2cc(OC)ccc2)CCNCC1
• Canonical SMILES: COc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C11H16N2O/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
• InChIKey: PZIBVWUXWNYTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(3-methoxyphenyl)piperazine
• Synonyms: 1-(3-Methoxyphenyl)piperazine; 1-(3-Methoxyphenyl)piperazine; 3-(Piperazin-1-yl)anisole 97%; 1-(3-Methoxyphenyl)piperazine; 1-(3-甲氧基苯基)哌嗪

Database IDs

• CAS Number: 16015-71-7
• EC Number: 240-154-8
• MDL Number: MFCD00040733
• PubChem SID: 24870754; 160997989
• PubChem CID: 81430

CALCULATED PROPERTIES

• Log P: 1.3876901
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 22.15233 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6134189
• LogD (pH = 7.4): -0.09093052

PROPERTIES

Physical Property

• Boiling Point: 150 °C/0.5 mmHg(lit.); 150°C/0.5mm
• Flash Point: 195.8 °F; 91 °C; 91°C
• Density: 1.114; 1.114 g/mL at 25 °C(lit.)
• Refractive Index: 1.5815; n20/D 1.5815(lit.)

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Pharmacology Properties

• Gene Information: rat ... Htr1a(24473)

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C11H16N2O

DETAILS

Sigma Aldrich - 471682

Packaging
5 g in glass bottle