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885518-50-3 molecular structure
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6-bromo-1H-indazol-4-amine

ChemBase ID: 291879
Molecular Formular: C7H6BrN3
Molecular Mass: 212.04664
Monoisotopic Mass: 210.97450921
SMILES and InChIs

SMILES:
Nc1c2cn[nH]c2cc(Br)c1
Canonical SMILES:
Brc1cc(N)c2c(c1)[nH]nc2
InChI:
InChI=1S/C7H6BrN3/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,9H2,(H,10,11)
InChIKey:
JORDVWJEXMDSBI-UHFFFAOYSA-N

Cite this record

CBID:291879 http://www.chembase.cn/molecule-291879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-indazol-4-amine
IUPAC Traditional name
6-bromo-1H-indazol-4-amine
Synonyms
6-Bromo-1H-indazol-4-amine
4-AMINO-6-BROMOINDAZOLE
CAS Number
885518-50-3
MDL Number
MFCD07368220
PubChem SID
180677410
PubChem CID
24728063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24728063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.049431  H Acceptors
H Donor LogD (pH = 5.5) 1.2358863 
LogD (pH = 7.4) 1.2361312  Log P 1.2361344 
Molar Refractivity 48.3963 cm3 Polarizability 18.525711 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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