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885271-37-4 molecular structure
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(5-bromo-1H-indazol-3-yl)methanamine

ChemBase ID: 87395
Molecular Formular: C8H8BrN3
Molecular Mass: 226.07322
Monoisotopic Mass: 224.99015927
SMILES and InChIs

SMILES:
Brc1ccc2c(c1)c(n[nH]2)CN
Canonical SMILES:
NCc1n[nH]c2c1cc(Br)cc2
InChI:
InChI=1S/C8H8BrN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,4,10H2,(H,11,12)
InChIKey:
UMXFIKCLHAXJFN-UHFFFAOYSA-N

Cite this record

CBID:87395 http://www.chembase.cn/molecule-87395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-1H-indazol-3-yl)methanamine
IUPAC Traditional name
(5-bromo-1H-indazol-3-yl)methanamine
Synonyms
(5-Bromo-1H-indazol-3-yl)methylamine
3-(Aminomethyl)-5-bromo-1H-indazole
C-(5-BROMO-1H-INDAZOL-3-YL)-METHYLAMINE
CAS Number
885271-37-4
PubChem SID
162074497
PubChem CID
44119218

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.50986  H Acceptors
H Donor LogD (pH = 5.5) -1.5190179 
LogD (pH = 7.4) -0.0039355736  Log P 1.2723006 
Molar Refractivity 51.6471 cm3 Polarizability 20.714355 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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