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773873-77-1 molecular structure
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methyl 5-bromo-1H-indole-3-carboxylate

ChemBase ID: 67833
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
[nH]1cc(c2cc(ccc12)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1c[nH]c2c1cc(Br)cc2
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,1H3
InChIKey:
MFOKOKHNSVUKON-UHFFFAOYSA-N

Cite this record

CBID:67833 http://www.chembase.cn/molecule-67833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-1H-indole-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-1H-indole-3-carboxylate
Synonyms
Methyl 5-bromo-1H-indole-3-carboxylate
CAS Number
773873-77-1
MDL Number
MFCD06203728
PubChem SID
162033568
PubChem CID
285091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 285091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.112865  H Acceptors
H Donor LogD (pH = 5.5) 2.8442373 
LogD (pH = 7.4) 2.8442292  Log P 2.8442373 
Molar Refractivity 56.7926 cm3 Polarizability 22.716677 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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