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909709-43-9 molecular structure
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(3S)-3-amino-3-(3,4-dichlorophenyl)propanoic acid

ChemBase ID: 811411
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(c(cc1)Cl)Cl)N)O
Canonical SMILES:
OC(=O)C[C@@H](c1ccc(c(c1)Cl)Cl)N
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
ACJWNKAQMZQVBW-QMMMGPOBSA-N

Cite this record

CBID:811411 http://www.chembase.cn/molecule-811411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(3,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(3,4-dichlorophenyl)propanoic acid
Synonyms
(3S)-3-AMINO-3-(3,4-DICHLOROPHENYL)PROPANOIC ACID
CAS Number
909709-43-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30766 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 3.029259  H Acceptors
H Donor LogD (pH = 5.5) -0.18192638 
LogD (pH = 7.4) -0.18276133  Log P -0.1811507 
Molar Refractivity 54.5952 cm3 Polarizability 21.740755 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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