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885518-89-8 molecular structure
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6-bromo-1H-indol-4-ol

ChemBase ID: 810587
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
c1cc2c(cc(cc2[nH]1)Br)O
Canonical SMILES:
Brc1cc(O)c2c(c1)[nH]cc2
InChI:
InChI=1S/C8H6BrNO/c9-5-3-7-6(1-2-10-7)8(11)4-5/h1-4,10-11H
InChIKey:
HHYWLIRDFVYLRO-UHFFFAOYSA-N

Cite this record

CBID:810587 http://www.chembase.cn/molecule-810587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-indol-4-ol
IUPAC Traditional name
6-bromo-1H-indol-4-ol
Synonyms
6-BROMO-4-HYDROXYINDOLE
CAS Number
885518-89-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29289 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29289 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1279125  H Acceptors
H Donor LogD (pH = 5.5) 2.5361805 
LogD (pH = 7.4) 2.4632657  Log P 2.5371952 
Molar Refractivity 46.7482 cm3 Polarizability 18.864485 Å3
Polar Surface Area 36.02 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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