2,3-diphenylpiperazine hydrate

• ChemBase ID: 296230
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1ccc(cc1)C1C(NCCN1)c1ccccc1.O
• Canonical SMILES: C1CNC(C(N1)c1ccccc1)c1ccccc1.O
• InChI: InChI=1S/C16H18N2.H2O/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;/h1-10,15-18H,11-12H2;1H2
• InChIKey: GWKPHYFKVCHPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylpiperazine hydrate
• IUPAC Traditional name: 2,3-diphenylpiperazine hydrate
• Synonyms: 2,3-Diphenylpiperazine monohydrate; 2,3-二苯基哌嗪单水化合物

Database IDs

• CAS Number: 143699-24-5
• MDL Number: MFCD06245414
• PubChem SID: 180681761
• PubChem CID: 45925665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25171736
• LogD (pH = 7.4): 1.2714332
• Log P: 2.8396735
• Molar Refractivity: 74.0144 cm^3
• Polarizability: 29.698515 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-129°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%