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210345-56-5 molecular structure
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methyl 5-bromo-1H-indole-2-carboxylate

ChemBase ID: 35439
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)cc(cc2)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)ccc(c2)Br
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3
InChIKey:
DNHVXZDHGTWAQW-UHFFFAOYSA-N

Cite this record

CBID:35439 http://www.chembase.cn/molecule-35439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-1H-indole-2-carboxylate
IUPAC Traditional name
methyl 5-bromo-1H-indole-2-carboxylate
Synonyms
Methyl 5-bromo-1H-indole-2-carboxylate
CAS Number
210345-56-5
MDL Number
MFCD01854034
PubChem SID
160998746
PubChem CID
914343

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.16964  H Acceptors
H Donor LogD (pH = 5.5) 2.7642376 
LogD (pH = 7.4) 2.7641737  Log P 2.7642386 
Molar Refractivity 56.6701 cm3 Polarizability 22.716995 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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