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20776-60-7 molecular structure
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6-amino-2,3-dichlorobenzoic acid

ChemBase ID: 812587
Molecular Formular: C7H5Cl2NO2
Molecular Mass: 206.0261
Monoisotopic Mass: 204.96973377
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1Cl)Cl)N
Canonical SMILES:
OC(=O)c1c(N)ccc(c1Cl)Cl
InChI:
InChI=1S/C7H5Cl2NO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey:
SRTBBLNAKMLZTN-UHFFFAOYSA-N

Cite this record

CBID:812587 http://www.chembase.cn/molecule-812587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2,3-dichlorobenzoic acid
IUPAC Traditional name
6-amino-2,3-dichlorobenzoic acid
Synonyms
2-AMINO-5,6-DICHLOROBENZOIC ACID
CAS Number
20776-60-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32857 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32857 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7005663  H Acceptors
H Donor LogD (pH = 5.5) 0.72875917 
LogD (pH = 7.4) -0.69507027  Log P 2.6599922 
Molar Refractivity 47.6242 cm3 Polarizability 17.740456 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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