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723284-79-5 molecular structure
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(3S)-3-amino-3-(3-fluorophenyl)propanoic acid

ChemBase ID: 812804
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)F)N)O
Canonical SMILES:
OC(=O)C[C@@H](c1cccc(c1)F)N
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
GZNJUJNKZBHINS-QMMMGPOBSA-N

Cite this record

CBID:812804 http://www.chembase.cn/molecule-812804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(3-fluorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(3-fluorophenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(3-FLUORO-PHENYL)-PROPIONIC ACID
CAS Number
723284-79-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33490 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33490 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.427368  H Acceptors
H Donor LogD (pH = 5.5) -1.2490782 
LogD (pH = 7.4) -1.2481608  Log P -1.2469522 
Molar Refractivity 45.202 cm3 Polarizability 17.599693 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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