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741217-33-4 molecular structure
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(3R)-4-amino-3-(4-fluorophenyl)butanoic acid

ChemBase ID: 291892
Molecular Formular: C10H12FNO2
Molecular Mass: 197.2061832
Monoisotopic Mass: 197.08520685
SMILES and InChIs

SMILES:
O=C(O)C[C@H](c1ccc(F)cc1)CN
Canonical SMILES:
NC[C@@H](c1ccc(cc1)F)CC(=O)O
InChI:
InChI=1S/C10H12FNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
QWHXHLDNSXLAPX-QMMMGPOBSA-N

Cite this record

CBID:291892 http://www.chembase.cn/molecule-291892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4-amino-3-(4-fluorophenyl)butanoic acid
IUPAC Traditional name
(3R)-4-amino-3-(4-fluorophenyl)butanoic acid
Synonyms
(R)-4-Amino-3-(4-fluorophenyl)butanoic acid
CAS Number
741217-33-4
MDL Number
MFCD11520152
PubChem SID
180677423
PubChem CID
14178681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236708 Please log in.
Data Source Data ID
PubChem 14178681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8962512  H Acceptors
H Donor LogD (pH = 5.5) -1.251677 
LogD (pH = 7.4) -1.2445197  Log P -1.2437267 
Molar Refractivity 50.2408 cm3 Polarizability 19.428377 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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