(3S)-1-benzyl-3-ethylpiperazine

• ChemBase ID: 77677
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccccc2)CCN[C@H](C1)CC
• Canonical SMILES: CC[C@@H]1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-2-13-11-15(9-8-14-13)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-/m0/s1
• InChIKey: CTPKPBTULPZITK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-ethylpiperazine
• IUPAC Traditional name: (3S)-1-benzyl-3-ethylpiperazine
• Synonyms: (S)-1-Benzyl-3-ethylpiperazine; (S)-1-Benzyl-3-ethylpiperazine; (S)-1-苄基-3-乙基哌嗪

Database IDs

• CAS Number: 324750-04-1
• MDL Number: MFCD09608047
• PubChem SID: 162042549
• PubChem CID: 17750461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1519158
• LogD (pH = 7.4): 0.116862215
• Log P: 2.3178117
• Molar Refractivity: 64.2989 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: 97%