2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-1-yl}acetic acid hydrate

• ChemBase ID: 152818
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCN(CC1)CC(=O)O.O
• Canonical SMILES: OC(=O)CN1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2.O
• InChI: InChI=1S/C21H22N2O4.H2O/c24-20(25)13-22-9-11-23(12-10-22)21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;/h1-8,19H,9-14H2,(H,24,25);1H2
• InChIKey: JKKYLQKTKJFMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-1-yl}acetic acid hydrate
• IUPAC Traditional name: {4-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazin-1-yl}acetic acid hydrate
• Synonyms: 4-Fmoc-piperazin-1-ylacetic acid; 4-Fmoc-1-piperazineacetic acid hydrate; 4-Fmoc-哌嗪-1-基乙酸; 4-芴甲氧羰基-1-哌嗪乙酸 水合物

Database IDs

• CAS Number: 180576-05-0
• MDL Number: MFCD00674524
• PubChem SID: 24871142; 162246961
• PubChem CID: 69255662

CALCULATED PROPERTIES

• Acid pKa: 1.2770722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12170774
• LogD (pH = 7.4): -0.3446154
• Log P: -0.118332796
• Molar Refractivity: 101.03 cm^3
• Polarizability: 40.317303 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥97.0%
• Empirical Formula (Hill Notation): C21H22N2O4 · xH2O

DETAILS

Sigma Aldrich - 47553

Packaging
1 g in glass bottle