Home > Compound List > Compound details
1025496-16-5 molecular structure
click picture or here to close

2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-difluorophenyl)acetic acid

ChemBase ID: 796215
Molecular Formular: C13H15F2NO4
Molecular Mass: 287.2593064
Monoisotopic Mass: 287.09691441
SMILES and InChIs

SMILES:
C(C(=O)O)(c1c(cc(cc1)F)F)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1ccc(cc1F)F)C(=O)O
InChI:
InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey:
CVINMJDGSGBHTL-UHFFFAOYSA-N

Cite this record

CBID:796215 http://www.chembase.cn/molecule-796215.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-difluorophenyl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](2,4-difluorophenyl)acetic acid
Synonyms
Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4-difluoro-
CAS Number
1025496-16-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1962 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1962 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.411905  H Acceptors
H Donor LogD (pH = 5.5) 0.49026954 
LogD (pH = 7.4) -0.83342963  Log P 2.5664551 
Molar Refractivity 65.6671 cm3 Polarizability 25.218784 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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