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318270-11-0 molecular structure
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2-amino-2-(2,3-dichlorophenyl)acetic acid

ChemBase ID: 813140
Molecular Formular: C8H7Cl2NO2
Molecular Mass: 220.05268
Monoisotopic Mass: 218.98538383
SMILES and InChIs

SMILES:
C(C(=O)O)(c1c(c(ccc1)Cl)Cl)N
Canonical SMILES:
NC(c1cccc(c1Cl)Cl)C(=O)O
InChI:
InChI=1S/C8H7Cl2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey:
BIILIFHAKJGBSB-UHFFFAOYSA-N

Cite this record

CBID:813140 http://www.chembase.cn/molecule-813140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(2,3-dichlorophenyl)acetic acid
IUPAC Traditional name
amino(2,3-dichlorophenyl)acetic acid
Synonyms
AMINO-(2,3-DICHLORO-PHENYL)-ACETIC ACID
CAS Number
318270-11-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34094 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34094 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1654867  H Acceptors
H Donor LogD (pH = 5.5) -0.26561853 
LogD (pH = 7.4) -0.29654664  Log P -0.2653737 
Molar Refractivity 49.9709 cm3 Polarizability 19.923382 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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