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152606-17-2 molecular structure
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3-amino-3-(2,4-dichlorophenyl)propanoic acid

ChemBase ID: 123163
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)Cl)C(CC(=O)O)N
Canonical SMILES:
OC(=O)CC(c1ccc(cc1Cl)Cl)N
InChI:
InChI=1S/C9H9Cl2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey:
QGHQDRDWQIHGKZ-UHFFFAOYSA-N

Cite this record

CBID:123163 http://www.chembase.cn/molecule-123163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(2,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(2,4-dichlorophenyl)propanoic acid
Synonyms
3-amino-3-(2,4-dichlorophenyl)propanoic acid
CAS Number
152606-17-2
PubChem SID
162217516
PubChem CID
600035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 600035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0330281  H Acceptors
H Donor LogD (pH = 5.5) -0.18193188 
LogD (pH = 7.4) -0.1837831  Log P -0.18117745 
Molar Refractivity 54.5952 cm3 Polarizability 21.717878 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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