1-[(4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 24783
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2ccc(cc2)OC)CCNCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
• InChIKey: MGLUVVBFISROAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(4-Methoxybenzyl)piperazine; 1-(4-Methoxybenzyl)piperazine; 1-(4-甲氧基苄基)哌嗪

Database IDs

• CAS Number: 21867-69-6
• MDL Number: MFCD01075236
• PubChem SID: 24883436; 160988090
• PubChem CID: 231905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9574746
• LogD (pH = 7.4): -0.6244322
• Log P: 1.221043
• Molar Refractivity: 61.8193 cm^3
• Polarizability: 24.388472 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18N2O

DETAILS

Sigma Aldrich - 646156

Packaging
1, 5 g in glass bottle