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117391-57-8 molecular structure
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3-amino-3-(3,4-dichlorophenyl)propanoic acid

ChemBase ID: 42151
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1cc(c(cc1)Cl)Cl)N
Canonical SMILES:
OC(=O)CC(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)
InChIKey:
ACJWNKAQMZQVBW-UHFFFAOYSA-N

Cite this record

CBID:42151 http://www.chembase.cn/molecule-42151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(3,4-dichlorophenyl)propanoic acid
Synonyms
3-Amino-3-(3,4-dichlorophenyl)propanoic acid
3-Amino-3-(3,4-dichloro-phenyl)-propionic acid
CAS Number
117391-57-8
MDL Number
MFCD00462884
PubChem SID
162046914
PubChem CID
600036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 600036 external link

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224 - 226 °C expand Show data source
224-226°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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