2-(2-methoxyphenyl)piperazine hydrate

• ChemBase ID: 296199
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: COc1ccccc1C1CNCCN1.O
• Canonical SMILES: COc1ccccc1C1CNCCN1.O
• InChI: InChI=1S/C11H16N2O.H2O/c1-14-11-5-3-2-4-9(11)10-8-12-6-7-13-10;/h2-5,10,12-13H,6-8H2,1H3;1H2
• InChIKey: FCRSYYWYWSYLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)piperazine hydrate
• IUPAC Traditional name: 2-(2-methoxyphenyl)piperazine hydrate
• Synonyms: 2-(2-Methoxyphenyl)piperazine monohydrate; 2-(2-甲氧基苯基)哌嗪, 95%, 大约含有最多 10% 的水份

Database IDs

• CAS Number: 65709-27-5
• MDL Number: MFCD06660448
• PubChem SID: 180681730
• PubChem CID: 45925708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.084887
• LogD (pH = 7.4): -0.50305897
• Log P: 0.8977621
• Molar Refractivity: 56.1948 cm^3
• Polarizability: 22.542717 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-83°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%