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499983-77-6 molecular structure
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3-bromo-1-methyl-1H-indole-2-carboxylic acid

ChemBase ID: 43157
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
c1(n(c2c(c1Br)cccc2)C)C(=O)O
Canonical SMILES:
OC(=O)c1c(Br)c2c(n1C)cccc2
InChI:
InChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey:
IJYYDLASNYBAOR-UHFFFAOYSA-N

Cite this record

CBID:43157 http://www.chembase.cn/molecule-43157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-methyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-bromo-1-methylindole-2-carboxylic acid
Synonyms
3-Bromo-1-methyl-1H-indole-2-carboxylic acid
CAS Number
499983-77-6
MDL Number
MFCD11099656
PubChem SID
162047920
PubChem CID
15290332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15290332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2866988  H Acceptors
H Donor LogD (pH = 5.5) 0.44655025 
LogD (pH = 7.4) -0.7868635  Log P 2.6420205 
Molar Refractivity 56.7977 cm3 Polarizability 22.415367 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 206°C expand Show data source
206 - 208 (dec) °C expand Show data source
206-208°C(dec) expand Show data source
Hydrophobicity(logP)
2.763 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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