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

• ChemBase ID: 39501
• Molecular Formular: C23H29Cl2N3O4
• Molecular Mass: 482.40006
• Monoisotopic Mass: 481.15351178
• SMILES: N1(CCN(CC1)CC(=O)O)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)CCNC(=O)OCC1c2ccccc2c2c1cccc2.Cl.Cl
• InChI: InChI=1S/C23H27N3O4.2ClH/c27-22(28)15-26-13-11-25(12-14-26)10-9-24-23(29)30-16-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;;/h1-8,21H,9-16H2,(H,24,29)(H,27,28);2*1H
• InChIKey: YPIAQRIOWDEWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)piperazin-1-yl]acetic acid dihydrochloride
• IUPAC Traditional name: [4-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)piperazin-1-yl]acetic acid dihydrochloride
• Synonyms: Fmoc-4-(2-aminoethyl)-(1-carboxy-methyl) piperazine dihydrochloride; 4-[2-(Fmoc-amino)ethyl]-1-piperazineacetic acid dihydrochloride; 4-[2-(Fmoc-amino)ethyl]piperazin-1-ylacetic acid dihydrochloride; 4-[2-(Fmoc-氨基)乙基]-1-哌嗪乙酸 二盐酸盐; 4-[2-(Fmoc-氨基)乙基]哌嗪-1-基乙酸 二盐酸盐

Database IDs

• CAS Number: 204320-65-0
• MDL Number: MFCD00673781
• PubChem SID: 24871134; 161002808
• PubChem CID: 2756132

CALCULATED PROPERTIES

• Polarizability: 45.528683 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 0.9818286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37600428
• LogD (pH = 7.4): -0.3923779
• Log P: -0.376021
• Molar Refractivity: 114.1524 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• 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): C23H27N3O4 · 2HCl

DETAILS

Sigma Aldrich - 47548

Packaging
1 g in glass bottle