Home > Compound List > Compound details
91383-48-1 molecular structure
click picture or here to close

2-amino-4-fluoropentanedioic acid

ChemBase ID: 7437
Molecular Formular: C5H8FNO4
Molecular Mass: 165.1197232
Monoisotopic Mass: 165.04373596
SMILES and InChIs

SMILES:
C(C(C(=O)O)N)C(C(=O)O)F
Canonical SMILES:
OC(=O)C(CC(C(=O)O)F)N
InChI:
InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)
InChIKey:
JPSHPWJJSVEEAX-UHFFFAOYSA-N

Cite this record

CBID:7437 http://www.chembase.cn/molecule-7437.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-fluoropentanedioic acid
IUPAC Traditional name
2-amino-4-fluoropentanedioic acid
Synonyms
DL-erythro-4-Fluoroglutamic acid
H-4-F-DL-Glu-OH
4-Fluoro-DL-glutamic acid, erythro + threo
(±)-2-Amino-4-fluoroglutaric acid
4-Fluoro-DL-glutamic acid
DL-threo-4-Fluoroglutamic acid
4-Fluoro-DL-glutamic acid
2-Amino-4-fluoropentane-1,5-dioic acid
4-Fluoro-DL-glutamic acid 98%
4-氟-DL-谷氨酸, 苏式赤式混合物
(±)-2-氨基-4-氟戊二酸
4-氟-DL-谷氨酸
CAS Number
91383-48-1
2708-77-2
91383-47-0
EC Number
220-302-8
MDL Number
MFCD00153159
MFCD00153162
MFCD00055778
Beilstein Number
1947477
5254612
PubChem SID
160970744
24889215
PubChem CID
102871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7786096  H Acceptors
H Donor LogD (pH = 5.5) -5.10562 
LogD (pH = 7.4) -6.579975  Log P -3.3532505 
Molar Refractivity 31.0442 cm3 Polarizability 12.607549 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-173°C expand Show data source
185°C expand Show data source
185°C(dec) expand Show data source
194-195°C expand Show data source
ca 185°C dec. expand Show data source
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
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 expand Show data source
TSCA Listed
false expand Show data source
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
Purity
≥93% expand Show data source
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H8FNO4 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC3753 external link
Mixture of erythro/threo isomers (1:1)
Sigma Aldrich - 89377 external link
Packaging
100 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle