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885272-97-9 molecular structure
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7-bromo-5-methyl-1H-indazole

ChemBase ID: 88910
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2cn1)C)Br
Canonical SMILES:
Cc1cc(Br)c2c(c1)cn[nH]2
InChI:
InChI=1S/C8H7BrN2/c1-5-2-6-4-10-11-8(6)7(9)3-5/h2-4H,1H3,(H,10,11)
InChIKey:
NCFBKDULJLGGSG-UHFFFAOYSA-N

Cite this record

CBID:88910 http://www.chembase.cn/molecule-88910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-5-methyl-1H-indazole
IUPAC Traditional name
7-bromo-5-methyl-1H-indazole
Synonyms
7-Bromo-5-methyl-1H-indazole
CAS Number
885272-97-9
PubChem SID
162075806
PubChem CID
51342003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51342003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.8504095  H Acceptors
H Donor LogD (pH = 5.5) 2.5784535 
LogD (pH = 7.4) 2.5783312  Log P 2.5784817 
Molar Refractivity 48.7371 cm3 Polarizability 19.121092 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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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