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225233-81-8 molecular structure
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2-amino-4-(2-fluorophenyl)butanoic acid

ChemBase ID: 809438
Molecular Formular: C10H12FNO2
Molecular Mass: 197.2061832
Monoisotopic Mass: 197.08520685
SMILES and InChIs

SMILES:
C(=O)(C(CCc1c(cccc1)F)N)O
Canonical SMILES:
OC(=O)C(CCc1ccccc1F)N
InChI:
InChI=1S/C10H12FNO2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKey:
HKDDGWLHCOPIQU-UHFFFAOYSA-N

Cite this record

CBID:809438 http://www.chembase.cn/molecule-809438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(2-fluorophenyl)butanoic acid
IUPAC Traditional name
2-amino-4-(2-fluorophenyl)butanoic acid
Synonyms
2-AMINO-4-(2-FLUORO-PHENYL)-BUTYRIC ACID
CAS Number
225233-81-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27731 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27731 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.003054  H Acceptors
H Donor LogD (pH = 5.5) -0.5976264 
LogD (pH = 7.4) -0.6006006  Log P -0.5976333 
Molar Refractivity 49.9337 cm3 Polarizability 19.428967 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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