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914311-50-5 molecular structure
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4-bromo-1H-indazol-3-amine

ChemBase ID: 50845
Molecular Formular: C7H6BrN3
Molecular Mass: 212.04664
Monoisotopic Mass: 210.97450921
SMILES and InChIs

SMILES:
n1c(c2c([nH]1)cccc2Br)N
Canonical SMILES:
Brc1cccc2c1c(N)n[nH]2
InChI:
InChI=1S/C7H6BrN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
InChIKey:
IXXXOIXGQFPLIH-UHFFFAOYSA-N

Cite this record

CBID:50845 http://www.chembase.cn/molecule-50845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-indazol-3-amine
IUPAC Traditional name
4-bromo-1H-indazol-3-amine
Synonyms
3-Amino-4-bromo-1H-indazole
4-Bromo-1H-indazol-3-amine
3-Amino-4-bromo-1H-indazole
4-Bromo-1H-indazol-3-amine
CAS Number
914311-50-5
MDL Number
MFCD09909580
PubChem SID
162055608
PubChem CID
11975123

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.07642  H Acceptors
H Donor LogD (pH = 5.5) 1.8297406 
LogD (pH = 7.4) 1.8305812  Log P 1.8305919 
Molar Refractivity 48.7098 cm3 Polarizability 18.526367 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-144°C expand Show data source
148-150°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Store under Argon/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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