(2,2,3,3,5,5,6,6-2H8)piperazine dihydrochloride

• ChemBase ID: 146889
• Molecular Formular: C4H12Cl2N2
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: C1CNCCN1.Cl.Cl
• Canonical SMILES: N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H
• InChIKey: CVVIJWRCGSYCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3,5,5,6,6-^2H₈)piperazine dihydrochloride
• IUPAC Traditional name: (2,2,3,3,5,5,6,6-^2H₈)piperazine dihydrochloride
• Synonyms: Piperazine-2,2,3,3,5,5,6,6-d8 dihydrochloride; 哌嗪-2,2,3,3,5,5,6,6-d8 二盐酸盐

Database IDs

• MDL Number: MFCD01073979
• PubChem SID: 162241081; 24868384
• PubChem CID: 49849345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.077815
• LogD (pH = 7.4): -2.859133
• Log P: -0.72880685
• Molar Refractivity: 25.4488 cm^3
• Polarizability: 10.427217 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-36/38-42/43-52/53-62
• Safety Statements: 22-36/37-45-61-63
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H361fd-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 166.95 by atom % calculation
• Empirical Formula (Hill Notation): C4D8H2N2·2HCl

DETAILS

Sigma Aldrich - 448125

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.