9H-fluoren-9-ylmethyl piperazine-1-carboxylate hydrobromide

• ChemBase ID: 152760
• Molecular Formular: C19H21BrN2O2
• Molecular Mass: 389.28624
• Monoisotopic Mass: 388.07863992
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCNCC1.Br
• Canonical SMILES: O=C(N1CCNCC1)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C19H20N2O2.BrH/c22-19(21-11-9-20-10-12-21)23-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;/h1-8,18,20H,9-13H2;1H
• InChIKey: VPDNTWXXSYNWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl piperazine-1-carboxylate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl piperazine-1-carboxylate hydrobromide
• Synonyms: 1-Fmoc-piperazine hydrobromide; 1-Fmoc-哌嗪 氢溴酸盐

Database IDs

• MDL Number: MFCD01863046
• PubChem SID: 162246903; 24871438
• PubChem CID: 16213207

CALCULATED PROPERTIES

• Acid pKa: 17.404562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4178293
• LogD (pH = 7.4): 2.130684
• Log P: 2.6863172
• Molar Refractivity: 89.6507 cm^3
• Polarizability: 36.159542 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C19H20N2O2 · HBr

DETAILS

Sigma Aldrich - 47800

Packaging
1 g in poly tube
5 g in poly bottle