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873429-57-3 molecular structure
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(2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid

ChemBase ID: 809329
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1c(c(ccc1)Cl)Cl)N)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1cccc(c1Cl)Cl
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1
InChIKey:
NVDAAIHKUHFKOL-ZETCQYMHSA-N

Cite this record

CBID:809329 http://www.chembase.cn/molecule-809329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid
Synonyms
(2S)-2-AMINO-3-(2,3-DICHLOROPHENYL)PROPANOIC ACID
CAS Number
873429-57-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27621 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27621 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4553051  H Acceptors
H Donor LogD (pH = 5.5) 0.023122834 
LogD (pH = 7.4) 0.018684756  Log P 0.02309169 
Molar Refractivity 54.7259 cm3 Polarizability 21.745262 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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