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953411-10-4 molecular structure
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7-bromo-1H-indazol-5-amine

ChemBase ID: 65019
Molecular Formular: C7H6BrN3
Molecular Mass: 212.04664
Monoisotopic Mass: 210.97450921
SMILES and InChIs

SMILES:
c1(cc(c2[nH]ncc2c1)Br)N
Canonical SMILES:
Nc1cc(Br)c2c(c1)cn[nH]2
InChI:
InChI=1S/C7H6BrN3/c8-6-2-5(9)1-4-3-10-11-7(4)6/h1-3H,9H2,(H,10,11)
InChIKey:
LSETWFZXDOPPQM-UHFFFAOYSA-N

Cite this record

CBID:65019 http://www.chembase.cn/molecule-65019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1H-indazol-5-amine
IUPAC Traditional name
7-bromo-1H-indazol-5-amine
Synonyms
7-Bromo-1H-indazol-5-amine
CAS Number
953411-10-4
MDL Number
MFCD08275114
PubChem SID
162030758
PubChem CID
46839913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46839913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.526389  H Acceptors
H Donor LogD (pH = 5.5) 1.2355647 
LogD (pH = 7.4) 1.2361269  Log P 1.2361344 
Molar Refractivity 48.3963 cm3 Polarizability 18.534374 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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