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374633-27-9 molecular structure
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4-bromo-1H-indole-6-carboxylic acid

ChemBase ID: 813287
Molecular Formular: C9H6BrNO2
Molecular Mass: 240.05344
Monoisotopic Mass: 238.95819044
SMILES and InChIs

SMILES:
c1cc2c(cc(cc2[nH]1)C(=O)O)Br
Canonical SMILES:
OC(=O)c1cc(Br)c2c(c1)[nH]cc2
InChI:
InChI=1S/C9H6BrNO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
InChIKey:
SAEJTFXNRYRHNA-UHFFFAOYSA-N

Cite this record

CBID:813287 http://www.chembase.cn/molecule-813287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-indole-6-carboxylic acid
IUPAC Traditional name
4-bromo-1H-indole-6-carboxylic acid
Synonyms
4-BROMOINDOLE-6-CARBOXYLIC ACID
CAS Number
374633-27-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34558 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34558 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6052878  H Acceptors
H Donor LogD (pH = 5.5) 0.6080866 
LogD (pH = 7.4) -0.84284365  Log P 2.4983432 
Molar Refractivity 52.0235 cm3 Polarizability 20.660234 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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