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142994-19-2 molecular structure
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(2R)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 39078
Molecular Formular: C24H20ClNO4
Molecular Mass: 421.8729
Monoisotopic Mass: 421.10808581
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)Cl)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey:
CQPNKLNINBUUOM-JOCHJYFZSA-N

Cite this record

CBID:39078 http://www.chembase.cn/molecule-39078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
4-Chloro-D-phenylalanine, N-FMOC protected
Fmoc-4-chloro-D-phenylalanine
Fmoc-D-Phe(4-Cl)-OH
Fmoc-4-chloro-D-phenylalanine
Fmoc-D-4-氯苯丙氨酸
CAS Number
142994-19-2
MDL Number
MFCD00077066
Beilstein Number
8726004
PubChem SID
161002385
24870969
PubChem CID
16213163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7903514  H Acceptors
H Donor LogD (pH = 5.5) 3.594173 
LogD (pH = 7.4) 2.0389009  Log P 5.305688 
Molar Refractivity 114.0009 cm3 Polarizability 45.448425 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves 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)
C24H20ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47420 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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