4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine

• ChemBase ID: 143438
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: COc1ccccc1N1CCN(CC1)CCCCN
• Canonical SMILES: NCCCCN1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C15H25N3O/c1-19-15-7-3-2-6-14(15)18-12-10-17(11-13-18)9-5-4-8-16/h2-3,6-7H,4-5,8-13,16H2,1H3
• InChIKey: UFJPFLDFMPVGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
• IUPAC Traditional name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
• Synonyms: 4-[4-(2-Methoxyphenyl)-1-piperazinyl]butylamine; 1-(4-Aminobutyl)-4-(2-methoxyphenyl)piperazine

Database IDs

• CAS Number: 21103-33-3
• MDL Number: MFCD01764790
• Beilstein Number: 888383
• PubChem SID: 162237657
• PubChem CID: 10999903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.167206
• LogD (pH = 7.4): -1.9736317
• Log P: 1.5510765
• Molar Refractivity: 80.4597 cm^3
• Polarizability: 31.055954 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34-52
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C15H25N3O

DETAILS

Sigma Aldrich - 728500

Packaging
1, 5 g in glass bottle