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1158503-82-2 molecular structure
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methyl 7-bromo-1H-indole-2-carboxylate

ChemBase ID: 67173
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
[nH]1c(cc2cccc(c12)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)c(Br)ccc2
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8/h2-5,12H,1H3
InChIKey:
CVBRWYSFWORSON-UHFFFAOYSA-N

Cite this record

CBID:67173 http://www.chembase.cn/molecule-67173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-bromo-1H-indole-2-carboxylate
IUPAC Traditional name
methyl 7-bromo-1H-indole-2-carboxylate
Synonyms
Methyl 7-bromo-1H-indole-2-carboxylate
CAS Number
1158503-82-2
MDL Number
MFCD11111832
PubChem SID
162032909
PubChem CID
46835383

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.358092  H Acceptors
H Donor LogD (pH = 5.5) 2.7642334 
LogD (pH = 7.4) 2.763819  Log P 2.7642386 
Molar Refractivity 56.6701 cm3 Polarizability 22.724638 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
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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