tert-butyl 4-(6-methylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 142626
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-12-6-5-7-13(16-12)17-8-10-18(11-9-17)14(19)20-15(2,3)4/h5-7H,8-11H2,1-4H3
• InChIKey: QEDVZUFNZJJSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-methylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-methylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 4-Boc-1-(6-methyl-2-pyridyl)piperazine; 4-Boc-1-(6-甲基-2-吡啶基)哌嗪

Database IDs

• CAS Number: 127188-33-4
• MDL Number: MFCD07369771
• PubChem SID: 24883988; 162236852
• PubChem CID: 16217938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8262332
• LogD (pH = 7.4): 2.1312556
• Log P: 2.3367097
• Molar Refractivity: 78.9852 cm^3
• Polarizability: 30.085299 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H23N3O2

DETAILS

Sigma Aldrich - 653756

Packaging
1, 5 g in glass bottle