(2R,5S)-2,5-dimethylpiperazine

• ChemBase ID: 67372
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N1[C@@H](CN[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1NC[C@H](NC1)C
• InChI: InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+
• InChIKey: NSMWYRLQHIXVAP-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-2,5-dimethylpiperazine
• IUPAC Traditional name: trans-2,5-dimethylpiperazine
• Synonyms: trans-2,5-Dimethylpiperazine; trans-2,5-Dimethylpiperazine; (2R,5S)-2,5-dimethylpiperazine; 反式-2,5-二甲基哌嗪

Database IDs

• CAS Number: 2815-34-1
• EC Number: 203-409-4; 000-000-0
• MDL Number: MFCD00070516
• Beilstein Number: 79886
• PubChem SID: 162033107; 24893545
• PubChem CID: 220672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3561428
• LogD (pH = 7.4): -2.2012966
• Log P: 0.10434322
• Molar Refractivity: 34.2864 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C(lit.); 115-119°C
• Boiling Point: 162-165 °C(lit.); 162-165°C
• Flash Point: 100.4 °F; 38 °C; 58°C(136°F)
• Hydrophobicity(logP): -0.446

Safety Information

• Storage Warning: IRRITANT
• RTECS: TL5950000
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• UN Number: 2926; UN2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-21; 11-21-34
• Safety Statements: 16-27-36/37/39; 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H311; H311-H314-H318-H228
• GHS Precautionary statements: P210-P280-P312; P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 2

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H14N2

DETAILS

Sigma Aldrich - D179604

Packaging
1, 5 g in glass bottle