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111119-37-0 molecular structure
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(2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid

ChemBase ID: 809341
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
N[C@@H](Cc1c(cccc1Cl)Cl)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-2-1-3-7(11)5(6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
LWFYNRYRKMEIIJ-QMMMGPOBSA-N

Cite this record

CBID:809341 http://www.chembase.cn/molecule-809341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid
Synonyms
L-2,6-DICHLOROPHENYLALANINE
CAS Number
111119-37-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27633 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27633 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4613001  H Acceptors
H Donor LogD (pH = 5.5) 0.023128122 
LogD (pH = 7.4) 0.018090265  Log P 0.0231013 
Molar Refractivity 54.7259 cm3 Polarizability 21.720953 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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