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1260619-14-4 molecular structure
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(3S)-4-amino-3-(2-fluorophenyl)butanoic acid

ChemBase ID: 799922
Molecular Formular: C10H12FNO2
Molecular Mass: 197.2061832
Monoisotopic Mass: 197.08520685
SMILES and InChIs

SMILES:
C(=O)(C[C@H](CN)c1c(cccc1)F)O
Canonical SMILES:
NC[C@H](c1ccccc1F)CC(=O)O
InChI:
InChI=1S/C10H12FNO2/c11-9-4-2-1-3-8(9)7(6-12)5-10(13)14/h1-4,7H,5-6,12H2,(H,13,14)/t7-/m1/s1
InChIKey:
ZPEBKAZMSQXGJJ-SSDOTTSWSA-N

Cite this record

CBID:799922 http://www.chembase.cn/molecule-799922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-amino-3-(2-fluorophenyl)butanoic acid
IUPAC Traditional name
(3S)-4-amino-3-(2-fluorophenyl)butanoic acid
Synonyms
(S)-4-amino-3-(2-fluorophenyl)butanoic acid
CAS Number
1260619-14-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15309 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15309 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8966894  H Acceptors
H Donor LogD (pH = 5.5) -1.2516556 
LogD (pH = 7.4) -1.2450619  Log P -1.2439208 
Molar Refractivity 50.2408 cm3 Polarizability 19.42827 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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