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1260611-30-0 molecular structure
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(3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid

ChemBase ID: 799952
Molecular Formular: C10H11F2NO2
Molecular Mass: 215.1966464
Monoisotopic Mass: 215.07578504
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](CN)c1c(cc(cc1)F)F)O
Canonical SMILES:
NC[C@@H](c1ccc(cc1F)F)CC(=O)O
InChI:
InChI=1S/C10H11F2NO2/c11-7-1-2-8(9(12)4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15)/t6-/m0/s1
InChIKey:
ICMOCWXEVHLXMH-LURJTMIESA-N

Cite this record

CBID:799952 http://www.chembase.cn/molecule-799952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid
IUPAC Traditional name
(3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid
Synonyms
(R)-4-amino-3-(2,4-difluorophenyl)butanoic acid
CAS Number
1260611-30-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15339 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15339 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4729667  H Acceptors
H Donor LogD (pH = 5.5) -1.1035507 
LogD (pH = 7.4) -1.1023431  Log P -1.1011167 
Molar Refractivity 50.4572 cm3 Polarizability 19.20833 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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