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108282-38-8 molecular structure
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4-amino-5-chloro-2-ethoxybenzoic acid

ChemBase ID: 797451
Molecular Formular: C9H10ClNO3
Molecular Mass: 215.6336
Monoisotopic Mass: 215.03492087
SMILES and InChIs

SMILES:
c1(C(=O)O)c(cc(c(c1)Cl)N)OCC
Canonical SMILES:
CCOc1cc(N)c(cc1C(=O)O)Cl
InChI:
InChI=1S/C9H10ClNO3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
InChIKey:
XWGYOMHQGQZRLC-UHFFFAOYSA-N

Cite this record

CBID:797451 http://www.chembase.cn/molecule-797451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-chloro-2-ethoxybenzoic acid
IUPAC Traditional name
4-amino-5-chloro-2-ethoxybenzoic acid
Synonyms
4-AMino-5-chloro-2-ethoxybenzoic acid
CAS Number
108282-38-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7485 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7485 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2194324  H Acceptors
H Donor LogD (pH = 5.5) 0.30284595 
LogD (pH = 7.4) -1.416393  Log P 1.6050842 
Molar Refractivity 54.0312 cm3 Polarizability 20.119484 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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