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220664-31-3 molecular structure
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methyl 3-bromo-1H-indole-2-carboxylate

ChemBase ID: 42212
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
c1([nH]c2c(c1Br)cccc2)C(=O)OC
Canonical SMILES:
COC(=O)c1[nH]c2c(c1Br)cccc2
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
InChIKey:
FSLMMQAVWOFUOM-UHFFFAOYSA-N

Cite this record

CBID:42212 http://www.chembase.cn/molecule-42212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromo-1H-indole-2-carboxylate
IUPAC Traditional name
methyl 3-bromo-1H-indole-2-carboxylate
Synonyms
Methyl 3-bromo-1H-indole-2-carboxylate
3-Bromo-1H-indole-2-carboxylic acid methyl ester
CAS Number
220664-31-3
MDL Number
MFCD03844858
PubChem SID
162046975
PubChem CID
2764320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.066747  H Acceptors
H Donor LogD (pH = 5.5) 2.764228 
LogD (pH = 7.4) 2.7634187  Log P 2.7642386 
Molar Refractivity 56.6701 cm3 Polarizability 22.727552 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151 - 153 °C expand Show data source
151-153°C expand Show data source
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
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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