tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate

• ChemBase ID: 142356
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-8-6-13(7-9-14)5-4-10-15/h15H,4-10H2,1-3H3
• InChIKey: LRYRQGKGCIUVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxypropyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl-4-(3-hydroxypropyl)piperazine-1-carboxylate; 1-Boc-4-(3-hydroxypropyl)piperazine; 叔丁基-4-(3-羟丙基)哌嗪-1-羧酸酯; 1-叔丁氧羰基-4-(3-羟基丙烷)哌嗪

Database IDs

• CAS Number: 132710-90-8
• MDL Number: MFCD06798090
• PubChem SID: 162236586; 24883269
• PubChem CID: 16217800

CALCULATED PROPERTIES

• Acid pKa: 15.933372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2163792
• LogD (pH = 7.4): 0.15746522
• Log P: 0.3072919
• Molar Refractivity: 66.8963 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °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: 26-36/37/39-45
• 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): C12H24N2O3

DETAILS

Sigma Aldrich - 643467

Packaging
5, 25 g in glass bottle