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MFCD03093056 molecular structure
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sodium 2-(2-amino-4-bromo-5-methylphenyl)-2-oxoacetate

ChemBase ID: 91375
Molecular Formular: C9H7BrNNaO3
Molecular Mass: 280.05055
Monoisotopic Mass: 278.95069937
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)Br)C)C(=O)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)C(=O)c1cc(C)c(cc1N)Br.[Na+]
InChI:
InChI=1S/C9H8BrNO3.Na/c1-4-2-5(8(12)9(13)14)7(11)3-6(4)10;/h2-3H,11H2,1H3,(H,13,14);/q;+1/p-1
InChIKey:
AJWBNZZKMPKMFF-UHFFFAOYSA-M

Cite this record

CBID:91375 http://www.chembase.cn/molecule-91375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-(2-amino-4-bromo-5-methylphenyl)-2-oxoacetate
IUPAC Traditional name
sodium 2-(2-amino-4-bromo-5-methylphenyl)-2-oxoacetate
Synonyms
4-Bromo-5-methylisatinic acid sodium salt
MDL Number
MFCD03093056
PubChem SID
162078074
PubChem CID
44119705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.148862  H Acceptors
H Donor LogD (pH = 5.5) -0.5817594 
LogD (pH = 7.4) -0.9288953  Log P 2.0570905 
Molar Refractivity 66.4572 cm3 Polarizability 20.38346 Å3
Polar Surface Area 83.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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