Home > Compound List > Compound details
19883-77-3 molecular structure
click picture or here to close

(2S)-2-amino-3-(3-fluorophenyl)propanoic acid

ChemBase ID: 7708
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
Fc1cc(ccc1)C[C@@H](C(=O)O)N
Canonical SMILES:
OC(=O)[C@H](Cc1cccc(c1)F)N
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
VWHRYODZTDMVSS-QMMMGPOBSA-N

Cite this record

CBID:7708 http://www.chembase.cn/molecule-7708.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(3-fluorophenyl)propanoic acid
rac-(2R)-2-amino-3-(3-fluorophenyl)propanoic acid
IUPAC Traditional name
3-fluorophenylalanine
rac-(2R)-2-amino-3-(3-fluorophenyl)propanoic acid
Synonyms
3-Fluoro-L-phenylalanine
m-Fluoro-L-phenylalanine
(2R)-2-Amino-3-(3-fluorophenyl)propanoic acid
3-Fluoro-D-phenylalanine
L-(3-Fluorophenyl)alanine
3-FLUORO-DL-PHENYLALANINE
3-氟-L-苯丙氨酸
L-3-氟苯丙氨酸
CAS Number
19883-77-3
110117-84-5
2629-54-1
MDL Number
MFCD00066450
MFCD00066449
Beilstein Number
2725762
PubChem SID
160971015
24870865
PubChem CID
716315

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8590033  H Acceptors
H Donor LogD (pH = 5.5) -1.0421922 
LogD (pH = 7.4) -1.046044  Log P -1.0422448 
Molar Refractivity 45.3327 cm3 Polarizability 17.601942 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -25±2°, c = 1% in H2O expand Show data source
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
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H10FNO2 expand Show data source

DETAILS

DETAILS

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