(2S)-2-methylpiperazine

• ChemBase ID: 90075
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: N1CCN[C@H](C1)C
• Canonical SMILES: C[C@H]1CNCCN1
• InChI: InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3/t5-/m0/s1
• InChIKey: JOMNTHCQHJPVAZ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpiperazine
• IUPAC Traditional name: (2S)-2-methylpiperazine
• Synonyms: (S)-(+)-2-Methylpiperazine; (2S)-2-Methylpiperazine; (S)-(+)-2-Methylpiperazine; (S)-2-methylpiperazine; (S)-(+)-2-甲基哌嗪

Database IDs

• CAS Number: 74879-18-8; 114977-60-5
• MDL Number: MFCD00171452
• Beilstein Number: 3647995
• PubChem SID: 24864688; 162076930
• PubChem CID: 2734219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7167857
• LogD (pH = 7.4): -2.5283473
• Log P: -0.3122318
• Molar Refractivity: 29.8676 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C; 91-93 °C(lit.); 91-93°C
• Boiling Point: 155-156°C
• Flash Point: 149 °F; 65 °C; 65°C; 65°C(149°F)
• Optical Rotation: [α]20/D +6.8°, c = 1 in ethanol; +7 (c=1 in ethanol)

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; Flammable/Irritant
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1325; UN2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-34; 11-36/37/38
• Safety Statements: 16-26; 16-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335; H314-H318-H228-H303
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, 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 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%; 98+%; 99%; 99+%, ee 99+%
• Empirical Formula (Hill Notation): C5H12N2

DETAILS

Sigma Aldrich - 397172

Packaging
1, 5 g in glass bottle
Application
Valuable synthon for quinoline antibacterials.1

REFERENCES

• Product of Toray Industries, Inc.