Home > Compound List > Compound details
412925-23-6 molecular structure
click picture or here to close

3-amino-3-(2,4-difluorophenyl)propanoic acid

ChemBase ID: 123209
Molecular Formular: C9H9F2NO2
Molecular Mass: 201.1700664
Monoisotopic Mass: 201.06013497
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)F)C(CC(=O)O)N
Canonical SMILES:
OC(=O)CC(c1ccc(cc1F)F)N
InChI:
InChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey:
RXNSEGYWKJUNMR-UHFFFAOYSA-N

Cite this record

CBID:123209 http://www.chembase.cn/molecule-123209.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(2,4-difluorophenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(2,4-difluorophenyl)propanoic acid
Synonyms
3-amino-3-(2,4-difluorophenyl)propanoic acid
CAS Number
412925-23-6
MDL Number
MFCD02663205
PubChem SID
162217562
PubChem CID
588424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 588424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.978074  H Acceptors
H Donor LogD (pH = 5.5) -1.1044735 
LogD (pH = 7.4) -1.108206  Log P -1.1038669 
Molar Refractivity 45.4184 cm3 Polarizability 17.397448 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.369 expand Show data source
Purity
95% expand Show data source
98% 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