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204320-65-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:39501 http://www.chembase.cn/molecule-39501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
204320-65-0
MDL Number
MFCD00673781
PubChem SID
24871134
161002808
PubChem CID
2756132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 45.528683 Å3 Polar Surface Area 82.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 0.9818286  H Acceptors
H Donor LogD (pH = 5.5) -0.37600428 
LogD (pH = 7.4) -0.3923779  Log P -0.376021 
Molar Refractivity 114.1524 cm3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C23H27N3O4 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47548 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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