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552331-16-5 molecular structure
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5-bromo-3-methyl-1H-indazole

ChemBase ID: 66980
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
[nH]1nc(c2cc(ccc12)Br)C
Canonical SMILES:
Brc1ccc2c(c1)c(C)n[nH]2
InChI:
InChI=1S/C8H7BrN2/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,10,11)
InChIKey:
XDJNHYAQZWCIAH-UHFFFAOYSA-N

Cite this record

CBID:66980 http://www.chembase.cn/molecule-66980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methyl-1H-indazole
IUPAC Traditional name
5-bromo-3-methyl-1H-indazole
Synonyms
5-Bromo-3-methyl-1H-indazole
CAS Number
552331-16-5
MDL Number
MFCD05664003
PubChem SID
162032716
PubChem CID
22558740

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.24746  H Acceptors
H Donor LogD (pH = 5.5) 2.196254 
LogD (pH = 7.4) 2.1964283  Log P 2.1964304 
Molar Refractivity 48.2874 cm3 Polarizability 19.111546 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
IRRITANT expand Show data source
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
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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