(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine

• ChemBase ID: 153055
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: C[C@@H]1CN[C@H](CN1CC=C)C
• Canonical SMILES: C[C@@H]1CN[C@H](CN1CC=C)C
• InChI: InChI=1S/C9H18N2/c1-4-5-11-7-8(2)10-6-9(11)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9+/m0/s1
• InChIKey: VKUXNUOPPQWDMV-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• IUPAC Traditional name: (2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• Synonyms: (±)-trans-1-Allyl-2,5-dimethylpiperazine; (2R,5S)-2,5-Dimethyl-1-(2-propen-1-yl)piperazine; (2R-trans)-2,5-Dimethyl-1-(2-propenyl)piperazine; (-)-(2R,5S)-1-Allyl-2,5-dimethylpiperazine; (±)-反-1-烯丙基-2,5-二甲基哌嗪

Database IDs

• CAS Number: 155766-33-9; 155836-78-5
• PubChem SID: 24880909; 162247195
• PubChem CID: 10534891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2583542
• LogD (pH = 7.4): -0.98852515
• Log P: 1.2186409
• Molar Refractivity: 48.7438 cm^3
• Polarizability: 19.424656 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol; Tetrahydrofuran
• Apperance: Light Yellow to light Orange Oil
• Boiling Point: 60-61 °C/5 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 0.903 g/mL at 25 °C(lit.)
• Refractive Index: n25/D 1.4730(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H18N2

DETAILS

Sigma Aldrich - 578118

Packaging
5 g in glass bottle

REFERENCES

• Bishop, M., et al.: Bioorg. Med. Chem. Lett., 5, 1311 (1995)
• Bishop, M., et al.: J. Med. Chem., 46, 623 (1995)