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151911-33-0 molecular structure
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(3S)-3-amino-3-(4-fluorophenyl)propanoic acid

ChemBase ID: 801020
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccc(cc1)F)N)O
Canonical SMILES:
N[C@H](c1ccc(cc1)F)CC(=O)O
InChI:
InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
CPGFMWPQXUXQRX-QMMMGPOBSA-N

Cite this record

CBID:801020 http://www.chembase.cn/molecule-801020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(4-fluorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(4-fluorophenyl)propanoic acid
Synonyms
(S)-3-Amino-3-(4-fluoro-phenyl)-propionic acid
CAS Number
151911-33-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17241 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17241 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.427227  H Acceptors
H Donor LogD (pH = 5.5) -1.2490903 
LogD (pH = 7.4) -1.2477425  Log P -1.2467963 
Molar Refractivity 45.202 cm3 Polarizability 17.599709 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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