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138751-04-9 molecular structure
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(2S)-2-amino-2-(2-fluorophenyl)acetic acid

ChemBase ID: 810422
Molecular Formular: C8H8FNO2
Molecular Mass: 169.1530232
Monoisotopic Mass: 169.05390672
SMILES and InChIs

SMILES:
[C@@H](C(=O)O)(c1c(cccc1)F)N
Canonical SMILES:
OC(=O)[C@H](c1ccccc1F)N
InChI:
InChI=1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
InChIKey:
CGNMJIBUVDGMIY-ZETCQYMHSA-N

Cite this record

CBID:810422 http://www.chembase.cn/molecule-810422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(2-fluorophenyl)acetic acid
IUPAC Traditional name
(S)-amino(2-fluorophenyl)acetic acid
Synonyms
(S)-AMINO-(2-FLUORO-PHENYL)-ACETIC ACID
CAS Number
138751-04-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28951 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28951 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5755912  H Acceptors
H Donor LogD (pH = 5.5) -1.3303765 
LogD (pH = 7.4) -1.368114  Log P -1.3301233 
Molar Refractivity 40.5777 cm3 Polarizability 15.775104 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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