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33922-96-2 molecular structure
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methyl 5-bromo-2-(methylamino)benzoate

ChemBase ID: 288208
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
CNc1c(cc(Br)cc1)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Br)ccc1NC
InChI:
InChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3
InChIKey:
TUQRZARLAYWDBD-UHFFFAOYSA-N

Cite this record

CBID:288208 http://www.chembase.cn/molecule-288208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-2-(methylamino)benzoate
IUPAC Traditional name
methyl 5-bromo-2-(methylamino)benzoate
Synonyms
Methyl 5-bromo-2-(methylamino)benzoate
CAS Number
33922-96-2
MDL Number
MFCD07439820
PubChem SID
180673739
PubChem CID
13097903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13097903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.307178  H Acceptors
H Donor LogD (pH = 5.5) 2.8681252 
LogD (pH = 7.4) 2.8682518  Log P 2.8682535 
Molar Refractivity 55.8999 cm3 Polarizability 20.604965 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
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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