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1228571-44-5 molecular structure
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(2R)-2-amino-2-(2,3-difluorophenyl)acetic acid

ChemBase ID: 809134
Molecular Formular: C8H7F2NO2
Molecular Mass: 187.1434864
Monoisotopic Mass: 187.04448491
SMILES and InChIs

SMILES:
[C@H](C(=O)O)(c1c(c(ccc1)F)F)N
Canonical SMILES:
N[C@H](c1cccc(c1F)F)C(=O)O
InChI:
InChI=1S/C8H7F2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1
InChIKey:
DNWOZEQWCCXGRU-SSDOTTSWSA-N

Cite this record

CBID:809134 http://www.chembase.cn/molecule-809134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-2-(2,3-difluorophenyl)acetic acid
IUPAC Traditional name
(R)-amino(2,3-difluorophenyl)acetic acid
Synonyms
(2R)-2-AMINO-2-(2,3-DIFLUOROPHENYL)ACETIC ACID
CAS Number
1228571-44-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27426 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27426 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1048911  H Acceptors
H Donor LogD (pH = 5.5) -1.1884254 
LogD (pH = 7.4) -1.2379377  Log P -1.187996 
Molar Refractivity 40.7941 cm3 Polarizability 15.591496 Å3
Polar Surface Area 63.32 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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