2-(4-benzylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 73406
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCN(CC1)Cc1ccccc1)CCN
• Canonical SMILES: NCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H21N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12,14H2
• InChIKey: CXEJMFLWEVKOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)ethanamine
• Synonyms: 1-(2-Aminoethyl)-4-benzylpiperazine 95+%; 2-(4-benzylpiperazino)ethan-1-amine; 2-(4-benzylpiperazin-1-yl)ethanamine; 1-(2-Aminoethyl)-4-benzylpiperazine; 1-(2-氨乙基)-4-苄基哌嗪

Database IDs

• CAS Number: 4553-21-3
• MDL Number: MFCD00831097
• PubChem SID: 162038326
• PubChem CID: 2735331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.626087
• LogD (pH = 7.4): -1.8249199
• Log P: 0.96477836
• Molar Refractivity: 68.6006 cm^3
• Polarizability: 27.117367 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-188°C/14mm

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• 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%; 96%