1-benzylpiperazine dihydrochloride

• ChemBase ID: 123299
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: N1(Cc2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;;/h1-5,12H,6-10H2;2*1H
• InChIKey: BBUJLUKPBBBXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperazine dihydrochloride
• IUPAC Traditional name: benzylpiperazine dihydrochloride
• Synonyms: 1-benzylpiperazine dihydrochloride; 1-Benzylpiperazine dihydrochloride; 1-苄基哌嗪 二盐酸盐

Database IDs

• CAS Number: 5321-63-1
• EC Number: 226-188-6
• MDL Number: MFCD00035279
• PubChem SID: 24891675; 162217652
• PubChem CID: 12198046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9155949
• LogD (pH = 7.4): -0.56014395
• Log P: 1.3787142
• Molar Refractivity: 55.3561 cm^3
• Polarizability: 21.906347 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 287-292 °C(lit.); 287-292°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: USDEA Schedule I; stupéfiant; kontrollierte Droge in Deutschland

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Salt Data: 2 HCl
• Empirical Formula (Hill Notation): C11H16N2 · 2HCl