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111119-36-9 molecular structure
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(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid

ChemBase ID: 815955
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
N[C@@H](Cc1cc(c(cc1)Cl)Cl)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(c(c1)Cl)Cl)N
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
NRCSJHVDTAAISV-QMMMGPOBSA-N

Cite this record

CBID:815955 http://www.chembase.cn/molecule-815955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
Synonyms
L-3,4-DICHLOROPHENYLALANINE
CAS Number
111119-36-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39326 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.452901  H Acceptors
H Donor LogD (pH = 5.5) 0.023118004 
LogD (pH = 7.4) 0.01931026  Log P 0.023081694 
Molar Refractivity 54.7259 cm3 Polarizability 21.742695 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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