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748128-13-4 molecular structure
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(3S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid

ChemBase ID: 812789
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c(c(ccc1)Cl)Cl)N)O
Canonical SMILES:
N[C@H](c1cccc(c1Cl)Cl)CC(=O)O
InChI:
InChI=1S/C9H9Cl2NO2/c10-6-3-1-2-5(9(6)11)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1
InChIKey:
GQKLESLYMHWBOP-ZETCQYMHSA-N

Cite this record

CBID:812789 http://www.chembase.cn/molecule-812789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(2,3-DICHLORO-PHENYL)-PROPIONIC ACID
CAS Number
748128-13-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33475 external link Add to cart
Data Source Data ID Price
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AJA-O33475 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0290236  H Acceptors
H Donor LogD (pH = 5.5) -0.18191981 
LogD (pH = 7.4) -0.18407191  Log P -0.18118112 
Molar Refractivity 54.5952 cm3 Polarizability 21.744967 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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